 Entering Gaussian System, Link 0=g09
 Input=ala_SS_Cis_Neu_CuCl_2.com
 Output=ala_SS_Cis_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe "/gpfs/scratch/acf6/Gau-22682.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1.exe PID=     22683.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 6-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Tue Jul  6 09:42:41 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l101.exe)
 -------------------------
 Alanine_SS_Cis_Neu_CuCl_2
 -------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.36516  -0.86623   0.75176 
 C                    -2.63329  -0.77151  -0.73756 
 C                    -4.12121  -0.76847  -1.16685 
 H                    -4.22196  -0.7242   -2.24547 
 H                    -4.22265   0.23449  -0.76357 
 H                    -4.94036  -1.37591  -0.79626 
 N                    -1.52019  -0.02616  -1.34733 
 H                    -2.80416   0.32654  -0.51787 
 H                    -1.26704  -0.45313  -2.22592 
 H                    -1.81016   0.91886  -1.56291 
 O                    -3.27005  -1.36274   1.54506 
 H                    -4.08159  -1.61976   1.10196 
 O                    -1.29939  -0.51944   1.23366 
 Cu                    0.05234   0.21426  -0.04495 
 Cl                   -0.2097    2.6025    0.42148 
 C                     2.65746  -0.3681    0.69581 
 C                     2.86029  -0.18379  -0.78588 
 C                     3.79041  -0.38157  -1.72956 
 H                     3.98875  -0.22978  -2.7853 
 H                     2.94344  -1.05275  -1.62271 
 H                     4.66299  -0.84142  -1.28103 
 N                     1.63519   0.4288   -1.32602 
 H                     2.76877  -1.28419  -0.59782 
 H                     1.74357   1.4317   -1.39729 
 H                     1.46764   0.09532  -2.26388 
 O                     3.73771  -0.65227   1.35955 
 H                     3.54593  -0.78599   2.29458 
 O                     1.55938  -0.28012   1.22402 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          14           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          16           1          16          63          35          12          12          12           1           1
 AtmWgt=  15.9949146   1.0078250  15.9949146  62.9295992  34.9688527  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250
 NucSpn=           0           1           0           3           3           0           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.2233000   0.8218740   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   8.0000000   1.0000000   8.0000000  29.0000000  17.0000000   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1          14           1           1           1          16           1          16
 AtmWgt=   1.0078250  14.0030740   1.0078250   1.0078250   1.0078250  15.9949146   1.0078250  15.9949146
 NucSpn=           1           2           1           1           1           0           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   0.0000000
 AtZNuc=   1.0000000   7.0000000   1.0000000   1.0000000   1.0000000   8.0000000   1.0000000   8.0000000
 Leave Link  101 at Tue Jul  6 09:42:42 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5162         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.3018         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.22           calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.5486         calculate D2E/DX2 analytically  !
 ! R5    R(2,7)                  1.4719         calculate D2E/DX2 analytically  !
 ! R6    R(2,8)                  1.1328         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.0842         calculate D2E/DX2 analytically  !
 ! R8    R(3,5)                  1.0858         calculate D2E/DX2 analytically  !
 ! R9    R(3,6)                  1.085          calculate D2E/DX2 analytically  !
 ! R10   R(7,9)                  1.0091         calculate D2E/DX2 analytically  !
 ! R11   R(7,10)                 1.0117         calculate D2E/DX2 analytically  !
 ! R12   R(7,14)                 2.0559         calculate D2E/DX2 analytically  !
 ! R13   R(11,12)                0.9597         calculate D2E/DX2 analytically  !
 ! R14   R(13,14)                2.0001         calculate D2E/DX2 analytically  !
 ! R15   R(14,15)                2.4474         calculate D2E/DX2 analytically  !
 ! R16   R(14,22)                2.0476         calculate D2E/DX2 analytically  !
 ! R17   R(14,28)                2.0312         calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                1.5068         calculate D2E/DX2 analytically  !
 ! R19   R(16,26)                1.2993         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                1.2217         calculate D2E/DX2 analytically  !
 ! R21   R(17,18)                1.3397         calculate D2E/DX2 analytically  !
 ! R22   R(17,20)                1.2093         calculate D2E/DX2 analytically  !
 ! R23   R(17,22)                1.4724         calculate D2E/DX2 analytically  !
 ! R24   R(17,23)                1.1201         calculate D2E/DX2 analytically  !
 ! R25   R(18,19)                1.0849         calculate D2E/DX2 analytically  !
 ! R26   R(18,20)                1.0859         calculate D2E/DX2 analytically  !
 ! R27   R(18,21)                1.0835         calculate D2E/DX2 analytically  !
 ! R28   R(22,24)                1.0113         calculate D2E/DX2 analytically  !
 ! R29   R(22,25)                1.0094         calculate D2E/DX2 analytically  !
 ! R30   R(26,27)                0.9638         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             119.9655         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             121.6498         calculate D2E/DX2 analytically  !
 ! A3    A(11,1,13)            118.356          calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              116.2522         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,7)              107.7482         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,8)               84.0726         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,7)              127.6458         calculate D2E/DX2 analytically  !
 ! A8    A(3,2,8)               84.6597         calculate D2E/DX2 analytically  !
 ! A9    A(7,2,8)               72.7551         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              111.4162         calculate D2E/DX2 analytically  !
 ! A11   A(2,3,5)               89.3478         calculate D2E/DX2 analytically  !
 ! A12   A(2,3,6)              129.019          calculate D2E/DX2 analytically  !
 ! A13   A(4,3,5)              108.8512         calculate D2E/DX2 analytically  !
 ! A14   A(4,3,6)              107.0068         calculate D2E/DX2 analytically  !
 ! A15   A(5,3,6)              108.6477         calculate D2E/DX2 analytically  !
 ! A16   A(2,7,9)              109.6427         calculate D2E/DX2 analytically  !
 ! A17   A(2,7,10)             110.1534         calculate D2E/DX2 analytically  !
 ! A18   A(2,7,14)             112.0379         calculate D2E/DX2 analytically  !
 ! A19   A(9,7,10)             106.3553         calculate D2E/DX2 analytically  !
 ! A20   A(9,7,14)             114.1507         calculate D2E/DX2 analytically  !
 ! A21   A(10,7,14)            104.18           calculate D2E/DX2 analytically  !
 ! A22   A(1,11,12)            114.1163         calculate D2E/DX2 analytically  !
 ! A23   A(1,13,14)            116.2421         calculate D2E/DX2 analytically  !
 ! A24   A(7,14,13)             81.0912         calculate D2E/DX2 analytically  !
 ! A25   A(7,14,15)             98.7977         calculate D2E/DX2 analytically  !
 ! A26   A(7,14,22)            101.9579         calculate D2E/DX2 analytically  !
 ! A27   A(7,14,28)            159.1926         calculate D2E/DX2 analytically  !
 ! A28   A(13,14,15)            99.4258         calculate D2E/DX2 analytically  !
 ! A29   A(13,14,22)           163.9139         calculate D2E/DX2 analytically  !
 ! A30   A(13,14,28)            90.7315         calculate D2E/DX2 analytically  !
 ! A31   A(15,14,22)            95.7253         calculate D2E/DX2 analytically  !
 ! A32   A(15,14,28)           101.413          calculate D2E/DX2 analytically  !
 ! A33   A(22,14,28)            80.9569         calculate D2E/DX2 analytically  !
 ! A34   A(17,16,26)           114.655          calculate D2E/DX2 analytically  !
 ! A35   A(17,16,28)           122.5019         calculate D2E/DX2 analytically  !
 ! A36   A(26,16,28)           122.8308         calculate D2E/DX2 analytically  !
 ! A37   A(16,17,18)           140.1791         calculate D2E/DX2 analytically  !
 ! A38   A(16,17,20)           127.0018         calculate D2E/DX2 analytically  !
 ! A39   A(16,17,22)           107.4348         calculate D2E/DX2 analytically  !
 ! A40   A(16,17,23)            72.7669         calculate D2E/DX2 analytically  !
 ! A41   A(18,17,22)           112.3767         calculate D2E/DX2 analytically  !
 ! A42   A(18,17,23)            91.7168         calculate D2E/DX2 analytically  !
 ! A43   A(20,17,22)            95.8728         calculate D2E/DX2 analytically  !
 ! A44   A(20,17,23)            54.2571         calculate D2E/DX2 analytically  !
 ! A45   A(22,17,23)           113.7249         calculate D2E/DX2 analytically  !
 ! A46   A(17,18,19)           142.3498         calculate D2E/DX2 analytically  !
 ! A47   A(17,18,21)           109.2796         calculate D2E/DX2 analytically  !
 ! A48   A(19,18,20)           108.9546         calculate D2E/DX2 analytically  !
 ! A49   A(19,18,21)           108.3599         calculate D2E/DX2 analytically  !
 ! A50   A(20,18,21)           108.9693         calculate D2E/DX2 analytically  !
 ! A51   A(14,22,17)           111.7215         calculate D2E/DX2 analytically  !
 ! A52   A(14,22,24)           103.3474         calculate D2E/DX2 analytically  !
 ! A53   A(14,22,25)           114.7325         calculate D2E/DX2 analytically  !
 ! A54   A(17,22,24)           110.4444         calculate D2E/DX2 analytically  !
 ! A55   A(17,22,25)           109.969          calculate D2E/DX2 analytically  !
 ! A56   A(24,22,25)           106.2576         calculate D2E/DX2 analytically  !
 ! A57   A(16,26,27)           111.1303         calculate D2E/DX2 analytically  !
 ! A58   A(14,28,16)           114.4744         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)            22.2496         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)           173.0481         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,8)           103.3016         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)          -159.7328         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)            -8.9343         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,8)           -78.6808         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,11,12)           -1.5727         calculate D2E/DX2 analytically  !
 ! D8    D(13,1,11,12)        -179.6551         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,13,14)            1.257          calculate D2E/DX2 analytically  !
 ! D10   D(11,1,13,14)         179.3055         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)           -178.531          calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,5)             71.4315         calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,6)            -42.2937         calculate D2E/DX2 analytically  !
 ! D14   D(7,2,3,4)             37.4022         calculate D2E/DX2 analytically  !
 ! D15   D(7,2,3,5)            -72.6353         calculate D2E/DX2 analytically  !
 ! D16   D(7,2,3,6)            173.6395         calculate D2E/DX2 analytically  !
 ! D17   D(8,2,3,4)            100.7774         calculate D2E/DX2 analytically  !
 ! D18   D(8,2,3,5)             -9.2601         calculate D2E/DX2 analytically  !
 ! D19   D(8,2,3,6)           -122.9853         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,7,9)            139.4871         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,7,10)          -103.8023         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,7,14)            11.6701         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,7,9)            -74.0594         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,7,10)            42.6512         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,7,14)           158.1236         calculate D2E/DX2 analytically  !
 ! D26   D(8,2,7,9)           -142.8043         calculate D2E/DX2 analytically  !
 ! D27   D(8,2,7,10)           -26.0937         calculate D2E/DX2 analytically  !
 ! D28   D(8,2,7,14)            89.3787         calculate D2E/DX2 analytically  !
 ! D29   D(2,7,14,13)           -9.3415         calculate D2E/DX2 analytically  !
 ! D30   D(2,7,14,15)         -107.5909         calculate D2E/DX2 analytically  !
 ! D31   D(2,7,14,22)          154.5947         calculate D2E/DX2 analytically  !
 ! D32   D(2,7,14,28)           58.5653         calculate D2E/DX2 analytically  !
 ! D33   D(9,7,14,13)         -134.7175         calculate D2E/DX2 analytically  !
 ! D34   D(9,7,14,15)          127.033          calculate D2E/DX2 analytically  !
 ! D35   D(9,7,14,22)           29.2186         calculate D2E/DX2 analytically  !
 ! D36   D(9,7,14,28)          -66.8108         calculate D2E/DX2 analytically  !
 ! D37   D(10,7,14,13)         109.7137         calculate D2E/DX2 analytically  !
 ! D38   D(10,7,14,15)          11.4643         calculate D2E/DX2 analytically  !
 ! D39   D(10,7,14,22)         -86.3501         calculate D2E/DX2 analytically  !
 ! D40   D(10,7,14,28)         177.6205         calculate D2E/DX2 analytically  !
 ! D41   D(1,13,14,7)            4.6601         calculate D2E/DX2 analytically  !
 ! D42   D(1,13,14,15)         102.1822         calculate D2E/DX2 analytically  !
 ! D43   D(1,13,14,22)         -97.6572         calculate D2E/DX2 analytically  !
 ! D44   D(1,13,14,28)        -156.1215         calculate D2E/DX2 analytically  !
 ! D45   D(7,14,22,17)        -144.8904         calculate D2E/DX2 analytically  !
 ! D46   D(7,14,22,24)          96.3617         calculate D2E/DX2 analytically  !
 ! D47   D(7,14,22,25)         -18.8573         calculate D2E/DX2 analytically  !
 ! D48   D(13,14,22,17)        -45.5018         calculate D2E/DX2 analytically  !
 ! D49   D(13,14,22,24)       -164.2497         calculate D2E/DX2 analytically  !
 ! D50   D(13,14,22,25)         80.5313         calculate D2E/DX2 analytically  !
 ! D51   D(15,14,22,17)        114.8356         calculate D2E/DX2 analytically  !
 ! D52   D(15,14,22,24)         -3.9124         calculate D2E/DX2 analytically  !
 ! D53   D(15,14,22,25)       -119.1314         calculate D2E/DX2 analytically  !
 ! D54   D(28,14,22,17)         14.15           calculate D2E/DX2 analytically  !
 ! D55   D(28,14,22,24)       -104.5979         calculate D2E/DX2 analytically  !
 ! D56   D(28,14,22,25)        140.1831         calculate D2E/DX2 analytically  !
 ! D57   D(7,14,28,16)          93.1752         calculate D2E/DX2 analytically  !
 ! D58   D(13,14,28,16)        159.4477         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,28,16)       -100.784          calculate D2E/DX2 analytically  !
 ! D60   D(22,14,28,16)         -6.717          calculate D2E/DX2 analytically  !
 ! D61   D(26,16,17,18)         11.6257         calculate D2E/DX2 analytically  !
 ! D62   D(26,16,17,20)         81.1329         calculate D2E/DX2 analytically  !
 ! D63   D(26,16,17,22)       -167.0924         calculate D2E/DX2 analytically  !
 ! D64   D(26,16,17,23)         82.779          calculate D2E/DX2 analytically  !
 ! D65   D(28,16,17,18)       -167.1323         calculate D2E/DX2 analytically  !
 ! D66   D(28,16,17,20)        -97.6251         calculate D2E/DX2 analytically  !
 ! D67   D(28,16,17,22)         14.1497         calculate D2E/DX2 analytically  !
 ! D68   D(28,16,17,23)        -95.979          calculate D2E/DX2 analytically  !
 ! D69   D(17,16,26,27)       -178.2352         calculate D2E/DX2 analytically  !
 ! D70   D(28,16,26,27)          0.5181         calculate D2E/DX2 analytically  !
 ! D71   D(17,16,28,14)         -2.5711         calculate D2E/DX2 analytically  !
 ! D72   D(26,16,28,14)        178.7723         calculate D2E/DX2 analytically  !
 ! D73   D(16,17,18,19)       -176.693          calculate D2E/DX2 analytically  !
 ! D74   D(16,17,18,21)          1.8795         calculate D2E/DX2 analytically  !
 ! D75   D(22,17,18,19)          1.9843         calculate D2E/DX2 analytically  !
 ! D76   D(22,17,18,21)       -179.4432         calculate D2E/DX2 analytically  !
 ! D77   D(23,17,18,19)        118.577          calculate D2E/DX2 analytically  !
 ! D78   D(23,17,18,21)        -62.8506         calculate D2E/DX2 analytically  !
 ! D79   D(16,17,22,14)        -17.9914         calculate D2E/DX2 analytically  !
 ! D80   D(16,17,22,24)         96.447          calculate D2E/DX2 analytically  !
 ! D81   D(16,17,22,25)       -146.5948         calculate D2E/DX2 analytically  !
 ! D82   D(18,17,22,14)        162.8964         calculate D2E/DX2 analytically  !
 ! D83   D(18,17,22,24)        -82.6653         calculate D2E/DX2 analytically  !
 ! D84   D(18,17,22,25)         34.293          calculate D2E/DX2 analytically  !
 ! D85   D(20,17,22,14)        113.8024         calculate D2E/DX2 analytically  !
 ! D86   D(20,17,22,24)       -131.7592         calculate D2E/DX2 analytically  !
 ! D87   D(20,17,22,25)        -14.801          calculate D2E/DX2 analytically  !
 ! D88   D(23,17,22,14)         60.4032         calculate D2E/DX2 analytically  !
 ! D89   D(23,17,22,24)        174.8415         calculate D2E/DX2 analytically  !
 ! D90   D(23,17,22,25)        -68.2002         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    168 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 09:42:42 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.365160   -0.866230    0.751760
      2          6           0       -2.633290   -0.771510   -0.737560
      3          6           0       -4.121210   -0.768470   -1.166850
      4          1           0       -4.221960   -0.724200   -2.245470
      5          1           0       -4.222650    0.234490   -0.763570
      6          1           0       -4.940360   -1.375910   -0.796260
      7          7           0       -1.520190   -0.026160   -1.347330
      8          1           0       -2.804160    0.326540   -0.517870
      9          1           0       -1.267040   -0.453130   -2.225920
     10          1           0       -1.810160    0.918860   -1.562910
     11          8           0       -3.270050   -1.362740    1.545060
     12          1           0       -4.081590   -1.619760    1.101960
     13          8           0       -1.299390   -0.519440    1.233660
     14         29           0        0.052340    0.214260   -0.044950
     15         17           0       -0.209700    2.602500    0.421480
     16          6           0        2.657460   -0.368100    0.695810
     17          6           0        2.860290   -0.183790   -0.785880
     18          6           0        3.790410   -0.381570   -1.729560
     19          1           0        3.988750   -0.229780   -2.785300
     20          1           0        2.943440   -1.052750   -1.622710
     21          1           0        4.662990   -0.841420   -1.281030
     22          7           0        1.635190    0.428800   -1.326020
     23          1           0        2.768770   -1.284190   -0.597820
     24          1           0        1.743570    1.431700   -1.397290
     25          1           0        1.467640    0.095320   -2.263880
     26          8           0        3.737710   -0.652270    1.359550
     27          1           0        3.545930   -0.785990    2.294580
     28          8           0        1.559380   -0.280120    1.224020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516225   0.000000
     3  C    2.602755   1.548614   0.000000
     4  H    3.528635   2.190868   1.084219   0.000000
     5  H    2.637817   1.881164   1.085750   1.764969   0.000000
     6  H    3.047588   2.385648   1.085047   1.743856   1.763396
     7  N    2.413684   1.471855   2.710886   2.931463   2.777050
     8  H    1.796491   1.132773   1.831623   2.469578   1.442552
     9  H    3.200484   2.045292   3.060613   2.967392   3.368519
    10  H    2.975276   2.053314   2.888754   2.997051   2.631998
    11  O    1.301796   2.442411   2.903805   3.960048   2.964517
    12  H    1.906982   2.490168   2.423585   3.467999   2.634073
    13  O    1.219982   2.393436   3.713103   4.548372   3.619777
    14  Cu   2.765233   2.943477   4.432035   4.898228   4.335016
    15  Cl   4.097216   4.312900   5.402420   5.854723   4.807867
    16  C    5.047571   5.496301   7.041318   7.490284   7.058953
    17  C    5.489571   5.525140   7.016290   7.251256   7.095315
    18  C    6.654539   6.511531   7.941037   8.036270   8.094554
    19  H    7.299865   6.952562   8.287401   8.243278   8.469358
    20  H    5.818430   5.653539   7.085048   7.199912   7.331300
    21  H    7.316266   7.316826   8.785245   8.937909   8.965486
    22  N    4.690104   4.472913   5.881746   6.039951   5.887987
    23  H    5.324781   5.428132   6.932646   7.204071   7.156383
    24  H    5.174994   4.944318   6.268133   6.399599   6.118063
    25  H    4.970817   4.460793   5.760630   5.748348   5.886399
    26  O    6.136791   6.708333   8.255836   8.738289   8.286212
    27  H    6.109641   6.883084   8.412303   8.997555   8.410975
    28  O    3.996069   4.654862   6.182544   6.757104   6.135732
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.717938   0.000000
     8  H    2.745758   1.568751   0.000000
     9  H    4.048300   1.009113   2.426532   0.000000
    10  H    3.956245   1.011741   1.559162   1.617689   0.000000
    11  O    2.876089   3.635158   2.706732   4.365745   4.122676
    12  H    2.097662   3.885789   2.836152   4.511929   4.324988
    13  O    4.255676   2.636966   2.459242   3.460367   3.185969
    14  Cu   5.293407   2.055929   2.897560   2.634920   2.503911
    15  Cl   6.299983   3.428692   3.576814   4.178944   3.055146
    16  C    7.808253   4.663057   5.637804   4.893407   5.168918
    17  C    7.891223   4.419126   5.693704   4.379625   4.861349
    18  C    8.836634   5.336187   6.742252   5.082253   5.751980
    19  H    9.219485   5.697161   7.182921   5.290191   6.036636
    20  H    7.933584   4.588433   6.013154   4.295527   5.146604
    21  H    9.630421   6.237047   7.596372   6.017378   6.714143
    22  N    6.839260   3.188082   4.513468   3.163947   3.488081
    23  H    7.712229   4.532062   5.801585   4.430478   5.172178
    24  H    7.274533   3.574910   4.761996   3.647326   3.594361
    25  H    6.736534   3.127611   4.620637   2.789393   3.451601
    26  O    8.971069   5.946825   6.875961   6.159771   6.464370
    27  H    9.050879   6.285413   7.033580   6.611384   6.817217
    28  O    6.894121   4.019961   4.737373   4.463258   4.534130
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959684   0.000000
    13  O    2.166016   2.994776   0.000000
    14  Cu   4.006661   4.665663   2.000083   0.000000
    15  Cl   5.133352   5.769061   3.404933   2.447430   0.000000
    16  C    6.070083   6.866324   3.996104   2.770292   4.137672
    17  C    6.663653   7.335915   4.636177   2.931212   4.318098
    18  C    7.844484   8.456891   5.891158   4.143198   5.434384
    19  H    8.527942   9.064945   6.648336   4.816847   5.994350
    20  H    6.981283   7.556214   5.142458   3.528895   5.242314
    21  H    8.437516   9.096820   6.478990   4.888808   6.205017
    22  N    5.959370   6.540127   4.007852   2.047580   3.344002
    23  H    6.408233   7.066066   4.526487   3.151192   5.001661
    24  H    6.450016   7.034923   4.470845   2.484199   2.914440
    25  H    6.251373   6.712997   4.501907   2.634553   4.038636
    26  O    7.046125   7.883137   5.040423   4.038000   5.201495
    27  H    6.881279   7.765087   4.967265   4.321929   5.393990
    28  O    4.959690   5.799144   2.868786   2.031223   3.476092
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506823   0.000000
    18  C    2.676972   1.339691   0.000000
    19  H    3.729557   2.296349   1.084881   0.000000
    20  H    2.434351   1.209252   1.085936   1.766796   0.000000
    21  H    2.855535   1.981761   1.083530   1.758275   1.765859
    22  N    2.401642   1.472375   2.337631   2.846484   1.998633
    23  H    1.589053   1.120099   1.771809   2.717573   1.065117
    24  H    2.907842   2.056865   2.754615   3.118961   2.768211
    25  H    3.223382   2.049844   2.430675   2.594911   1.976651
    26  O    1.299324   2.364785   3.101396   4.173883   3.112093
    27  H    1.876187   3.212784   4.051793   5.129390   3.972319
    28  O    1.221690   2.396110   3.702894   4.688179   3.258290
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.283756   0.000000
    23  H    2.061769   2.179361   0.000000
    24  H    3.701838   1.011254   3.011021   0.000000
    25  H    3.471849   1.009388   2.524231   1.616486   0.000000
    26  O    2.804386   3.577931   2.273646   3.989949   4.340663
    27  H    3.746449   4.270291   3.036142   4.668678   5.086802
    28  O    4.027745   2.647833   2.406217   3.136163   3.509247
                   26         27         28
    26  O    0.000000
    27  H    0.963816   0.000000
    28  O    2.214043   2.312657   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.461988    1.020530   -0.127721
      2          6           0        2.689400   -0.213016   -0.979535
      3          6           0        4.163646   -0.637944   -1.189868
      4          1           0        4.236784   -1.510498   -1.829268
      5          1           0        4.206287   -0.958067   -0.153259
      6          1           0        5.030068   -0.018703   -1.397664
      7          7           0        1.515066   -1.086949   -0.826107
      8          1           0        2.790733   -0.739581    0.018280
      9          1           0        1.271508   -1.487827   -1.719575
     10          1           0        1.735685   -1.863381   -0.216107
     11          8           0        3.416001    1.893941    0.019541
     12          1           0        4.232811    1.661561   -0.427466
     13          8           0        1.386414    1.242142    0.403678
     14         29           0       -0.040271   -0.130333    0.118699
     15         17           0        0.070547   -1.277893    2.277573
     16          6           0       -2.582772    0.966320    0.031747
     17          6           0       -2.830998   -0.289132   -0.763703
     18          6           0       -3.766742   -0.843483   -1.545911
     19          1           0       -3.998671   -1.747604   -2.098849
     20          1           0       -2.874230   -0.391122   -1.967870
     21          1           0       -4.595958   -0.154598   -1.654878
     22          7           0       -1.662527   -1.165974   -0.580097
     23          1           0       -2.661234    0.540272   -1.497114
     24          1           0       -1.839893   -1.842527    0.150281
     25          1           0       -1.494097   -1.696667   -1.422035
     26          8           0       -3.626121    1.725072    0.186545
     27          1           0       -3.404680    2.524406    0.677434
     28          8           0       -1.481474    1.256220    0.474045
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8326658      0.2984225      0.2914764
 Leave Link  202 at Tue Jul  6 09:42:42 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.7756217378 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2123
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.49D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     113
 GePol: Fraction of low-weight points (<1% of avg)   =       5.32%
 GePol: Cavity surface area                          =    290.825 Ang**2
 GePol: Cavity volume                                =    300.244 Ang**3
 Leave Link  301 at Tue Jul  6 09:42:42 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.76D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 09:42:44 2021, MaxMem=  4294967296 cpu:        18.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 09:42:45 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.64853628932    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Tue Jul  6 09:42:49 2021, MaxMem=  4294967296 cpu:        53.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13521387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for    351.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.84D-15 for   1644   1231.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.03D-14 for    831.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.65D-11 for   1429   1413.
 E= -2745.70721346202    
 DIIS: error= 5.45D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2745.70721346202     IErMin= 1 ErrMin= 5.45D-02
 ErrMax= 5.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D+01 BMatP= 1.25D+01
 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.209 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 GapD=    0.296 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1.
 Damping current iteration by 2.50D-01
 RMSDP=1.17D-01 MaxDP=7.78D+00              OVMax= 6.63D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.94D-02    CP:  9.97D-01
 E= -2746.32555835169     Delta-E=       -0.618344889675 Rises=F Damp=T
 DIIS: error= 3.48D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2746.32555835169     IErMin= 2 ErrMin= 3.48D-02
 ErrMax= 3.48D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D+00 BMatP= 1.25D+01
 IDIUse=3 WtCom= 6.52D-01 WtEn= 3.48D-01
 Coeff-Com: -0.441D+00 0.144D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.288D+00 0.129D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.084 Goal=   None    Shift=    0.000
 RMSDP=1.25D-01 MaxDP=2.06D+01 DE=-6.18D-01 OVMax= 9.21D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.09D-02    CP:  3.47D-01  2.29D-01
 E= -2746.98580586557     Delta-E=       -0.660247513878 Rises=F Damp=F
 DIIS: error= 2.38D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.98580586557     IErMin= 3 ErrMin= 2.38D-02
 ErrMax= 2.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D+00 BMatP= 1.71D+00
 IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
 Coeff-Com:  0.198D+00 0.556D-01 0.747D+00
 Coeff-En:   0.746D-01 0.000D+00 0.925D+00
 Coeff:      0.168D+00 0.423D-01 0.789D+00
 Gap=     0.276 Goal=   None    Shift=    0.000
 Gap=     0.168 Goal=   None    Shift=    0.000
 RMSDP=3.22D-02 MaxDP=5.16D+00 DE=-6.60D-01 OVMax= 2.52D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.37D-02    CP:  4.98D-01 -9.68D-02  1.04D+00
 E= -2747.11877126439     Delta-E=       -0.132965398820 Rises=F Damp=F
 DIIS: error= 9.80D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.11877126439     IErMin= 4 ErrMin= 9.80D-03
 ErrMax= 9.80D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-01 BMatP= 1.24D+00
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.80D-02
 Coeff-Com: -0.710D-01 0.113D+00 0.236D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.136D+00 0.864D+00
 Coeff:     -0.641D-01 0.102D+00 0.226D+00 0.736D+00
 Gap=     0.286 Goal=   None    Shift=    0.000
 Gap=     0.219 Goal=   None    Shift=    0.000
 RMSDP=1.20D-02 MaxDP=1.95D+00 DE=-1.33D-01 OVMax= 4.77D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.92D-03    CP:  4.37D-01 -2.24D-02  1.08D+00  7.93D-01
 E= -2747.14935216302     Delta-E=       -0.030580898627 Rises=F Damp=F
 DIIS: error= 1.90D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.14935216302     IErMin= 5 ErrMin= 1.90D-03
 ErrMax= 1.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-02 BMatP= 2.93D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02
 Coeff-Com: -0.741D-01 0.992D-01 0.351D-01 0.339D+00 0.601D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.727D-01 0.973D-01 0.344D-01 0.332D+00 0.609D+00
 Gap=     0.275 Goal=   None    Shift=    0.000
 Gap=     0.225 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.03D-01 DE=-3.06D-02 OVMax= 3.02D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.85D-04    CP:  4.37D-01 -1.70D-02  1.09D+00  8.21D-01  1.10D+00
 E= -2747.15294103125     Delta-E=       -0.003588868233 Rises=F Damp=F
 DIIS: error= 7.68D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.15294103125     IErMin= 6 ErrMin= 7.68D-04
 ErrMax= 7.68D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 1.19D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03
 Coeff-Com: -0.225D-01 0.325D-01-0.318D-01-0.364D-01 0.104D+00 0.954D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.223D-01 0.323D-01-0.315D-01-0.361D-01 0.103D+00 0.954D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.241 Goal=   None    Shift=    0.000
 RMSDP=1.68D-03 MaxDP=2.85D-01 DE=-3.59D-03 OVMax= 2.35D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.68D-04    CP:  4.29D-01 -1.25D-03  1.09D+00  8.05D-01  1.36D+00
                    CP:  1.54D+00
 E= -2747.15367017796     Delta-E=       -0.000729146714 Rises=F Damp=F
 DIIS: error= 4.04D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.15367017796     IErMin= 7 ErrMin= 4.04D-04
 ErrMax= 4.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 1.65D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.04D-03
 Coeff-Com:  0.318D-02-0.348D-02-0.240D-01-0.815D-01-0.737D-01 0.422D+00
 Coeff-Com:  0.757D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.316D-02-0.347D-02-0.240D-01-0.812D-01-0.734D-01 0.420D+00
 Coeff:      0.758D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=4.71D-04 MaxDP=9.04D-02 DE=-7.29D-04 OVMax= 1.00D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  4.27D-01 -6.19D-04  1.09D+00  8.03D-01  1.43D+00
                    CP:  1.74D+00  1.18D+00
 E= -2747.15380260262     Delta-E=       -0.000132424655 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.15380260262     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-05 BMatP= 2.54D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
 Coeff-Com:  0.232D-02-0.351D-02-0.144D-02-0.394D-02-0.107D-01-0.307D-01
 Coeff-Com:  0.176D+00 0.872D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.232D-02-0.350D-02-0.144D-02-0.394D-02-0.107D-01-0.307D-01
 Coeff:      0.176D+00 0.872D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.252 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=1.30D-02 DE=-1.32D-04 OVMax= 1.98D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.69D-05    CP:  4.27D-01 -1.65D-03  1.09D+00  8.04D-01  1.44D+00
                    CP:  1.74D+00  1.24D+00  1.34D+00
 E= -2747.15381849778     Delta-E=       -0.000015895158 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.15381849778     IErMin= 9 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 3.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-03 0.139D-02 0.161D-02 0.616D-02 0.487D-02-0.561D-01
 Coeff-Com: -0.422D-01 0.313D+00 0.772D+00
 Coeff:     -0.662D-03 0.139D-02 0.161D-02 0.616D-02 0.487D-02-0.561D-01
 Coeff:     -0.422D-01 0.313D+00 0.772D+00
 Gap=     0.272 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=2.05D-02 DE=-1.59D-05 OVMax= 8.95D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.97D-05    CP:  4.27D-01 -1.40D-03  1.09D+00  8.01D-01  1.44D+00
                    CP:  1.76D+00  1.26D+00  1.45D+00  1.08D+00
 E= -2747.15382368060     Delta-E=       -0.000005182826 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.15382368060     IErMin=10 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-03 0.475D-03 0.978D-03 0.858D-03-0.943D-03-0.130D-01
 Coeff-Com: -0.280D-01-0.549D-01 0.897D-01 0.101D+01
 Coeff:     -0.277D-03 0.475D-03 0.978D-03 0.858D-03-0.943D-03-0.130D-01
 Coeff:     -0.280D-01-0.549D-01 0.897D-01 0.101D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.83D-05 MaxDP=7.30D-03 DE=-5.18D-06 OVMax= 7.56D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  4.26D-01 -8.63D-04  1.09D+00  8.00D-01  1.45D+00
                    CP:  1.77D+00  1.29D+00  1.46D+00  1.17D+00  1.39D+00
 E= -2747.15382641943     Delta-E=       -0.000002738825 Rises=F Damp=F
 DIIS: error= 4.02D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.15382641943     IErMin=11 ErrMin= 4.02D-05
 ErrMax= 4.02D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 2.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-04-0.118D-03 0.238D-03-0.347D-04-0.442D-03 0.327D-02
 Coeff-Com:  0.138D-05-0.647D-01-0.127D+00 0.257D+00 0.932D+00
 Coeff:      0.273D-04-0.118D-03 0.238D-03-0.347D-04-0.442D-03 0.327D-02
 Coeff:      0.138D-05-0.647D-01-0.127D+00 0.257D+00 0.932D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=2.24D-03 DE=-2.74D-06 OVMax= 6.84D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.22D-06    CP:  4.26D-01 -7.40D-04  1.09D+00  7.99D-01  1.45D+00
                    CP:  1.77D+00  1.29D+00  1.47D+00  1.22D+00  1.57D+00
                    CP:  1.46D+00
 E= -2747.15382820758     Delta-E=       -0.000001788154 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.15382820758     IErMin=12 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-07 BMatP= 1.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-04-0.113D-03-0.258D-03 0.290D-03 0.133D-02 0.447D-02
 Coeff-Com:  0.795D-02 0.120D-01-0.368D-01-0.365D+00 0.947D-01 0.128D+01
 Coeff:      0.411D-04-0.113D-03-0.258D-03 0.290D-03 0.133D-02 0.447D-02
 Coeff:      0.795D-02 0.120D-01-0.368D-01-0.365D+00 0.947D-01 0.128D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.30D-05 MaxDP=3.24D-03 DE=-1.79D-06 OVMax= 9.60D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.79D-06    CP:  4.27D-01 -7.21D-04  1.09D+00  7.99D-01  1.45D+00
                    CP:  1.77D+00  1.29D+00  1.46D+00  1.27D+00  1.72D+00
                    CP:  2.21D+00  2.07D+00
 E= -2747.15383031487     Delta-E=       -0.000002107291 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.15383031487     IErMin=13 ErrMin= 3.22D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 7.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04 0.131D-03-0.421D-03-0.145D-03 0.722D-03 0.561D-04
 Coeff-Com:  0.221D-02 0.562D-01 0.105D+00-0.352D+00-0.843D+00 0.396D+00
 Coeff-Com:  0.164D+01
 Coeff:     -0.402D-04 0.131D-03-0.421D-03-0.145D-03 0.722D-03 0.561D-04
 Coeff:      0.221D-02 0.562D-01 0.105D+00-0.352D+00-0.843D+00 0.396D+00
 Coeff:      0.164D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=3.67D-03 DE=-2.11D-06 OVMax= 1.70D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.38D-05    CP:  4.27D-01 -6.27D-04  1.09D+00  7.99D-01  1.45D+00
                    CP:  1.77D+00  1.30D+00  1.46D+00  1.33D+00  1.91D+00
                    CP:  3.00D+00  3.00D+00  2.65D+00
 E= -2747.15383327074     Delta-E=       -0.000002955870 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.15383327074     IErMin=14 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-07 BMatP= 5.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-05 0.844D-04 0.548D-04-0.668D-03-0.174D-02-0.434D-02
 Coeff-Com: -0.665D-02 0.440D-02 0.751D-01 0.251D+00-0.417D+00-0.127D+01
 Coeff-Com:  0.655D+00 0.171D+01
 Coeff:      0.441D-05 0.844D-04 0.548D-04-0.668D-03-0.174D-02-0.434D-02
 Coeff:     -0.665D-02 0.440D-02 0.751D-01 0.251D+00-0.417D+00-0.127D+01
 Coeff:      0.655D+00 0.171D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.16D-05 MaxDP=4.51D-03 DE=-2.96D-06 OVMax= 2.50D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.44D-05    CP:  4.27D-01 -4.97D-04  1.09D+00  7.98D-01  1.45D+00
                    CP:  1.78D+00  1.31D+00  1.47D+00  1.43D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.15383595965     Delta-E=       -0.000002688911 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.15383595965     IErMin=15 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 3.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-04-0.119D-03 0.316D-03 0.164D-04-0.909D-03-0.295D-02
 Coeff-Com: -0.348D-02-0.199D-01-0.148D-01 0.268D+00 0.215D+00-0.738D+00
 Coeff-Com: -0.494D+00 0.752D+00 0.104D+01
 Coeff:      0.642D-04-0.119D-03 0.316D-03 0.164D-04-0.909D-03-0.295D-02
 Coeff:     -0.348D-02-0.199D-01-0.148D-01 0.268D+00 0.215D+00-0.738D+00
 Coeff:     -0.494D+00 0.752D+00 0.104D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.84D-05 MaxDP=3.13D-03 DE=-2.69D-06 OVMax= 1.37D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-05    CP:  4.27D-01 -4.83D-04  1.09D+00  7.98D-01  1.45D+00
                    CP:  1.78D+00  1.31D+00  1.49D+00  1.50D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.15383660623     Delta-E=       -0.000000646581 Rises=F Damp=F
 DIIS: error= 4.75D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.15383660623     IErMin=16 ErrMin= 4.75D-06
 ErrMax= 4.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 1.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04-0.309D-05 0.238D-04 0.583D-04 0.318D-03 0.169D-02
 Coeff-Com:  0.287D-02-0.793D-02-0.381D-01-0.999D-02 0.203D+00 0.236D+00
 Coeff-Com: -0.354D+00-0.393D+00 0.302D+00 0.106D+01
 Coeff:     -0.105D-04-0.309D-05 0.238D-04 0.583D-04 0.318D-03 0.169D-02
 Coeff:      0.287D-02-0.793D-02-0.381D-01-0.999D-02 0.203D+00 0.236D+00
 Coeff:     -0.354D+00-0.393D+00 0.302D+00 0.106D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.11D-05 MaxDP=9.02D-04 DE=-6.47D-07 OVMax= 5.41D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  4.27D-01 -4.53D-04  1.09D+00  7.98D-01  1.45D+00
                    CP:  1.78D+00  1.32D+00  1.49D+00  1.52D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.21D+00
                    CP:  1.42D+00
 E= -2747.15383671242     Delta-E=       -0.000000106190 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.15383671242     IErMin=17 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 3.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-04 0.286D-04-0.760D-04 0.923D-05 0.339D-03 0.114D-02
 Coeff-Com:  0.168D-02 0.450D-02-0.463D-02-0.792D-01-0.118D-01 0.277D+00
 Coeff-Com:  0.481D-01-0.329D+00-0.203D+00 0.297D+00 0.998D+00
 Coeff:     -0.183D-04 0.286D-04-0.760D-04 0.923D-05 0.339D-03 0.114D-02
 Coeff:      0.168D-02 0.450D-02-0.463D-02-0.792D-01-0.118D-01 0.277D+00
 Coeff:      0.481D-01-0.329D+00-0.203D+00 0.297D+00 0.998D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=4.47D-06 MaxDP=4.96D-04 DE=-1.06D-07 OVMax= 1.86D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.44D-07    CP:  4.27D-01 -4.30D-04  1.09D+00  7.98D-01  1.45D+00
                    CP:  1.78D+00  1.32D+00  1.49D+00  1.52D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.32D+00
                    CP:  1.59D+00  1.65D+00
 E= -2747.15383673251     Delta-E=       -0.000000020083 Rises=F Damp=F
 DIIS: error= 1.81D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.15383673251     IErMin=18 ErrMin= 1.81D-06
 ErrMax= 1.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-09 BMatP= 9.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-05-0.119D-04-0.127D-04 0.234D-04-0.213D-05-0.356D-03
 Coeff-Com: -0.517D-03 0.291D-02 0.889D-02-0.155D-01-0.471D-01 0.659D-02
 Coeff-Com:  0.874D-01 0.178D-01-0.115D+00-0.168D+00 0.218D+00 0.100D+01
 Coeff:      0.726D-05-0.119D-04-0.127D-04 0.234D-04-0.213D-05-0.356D-03
 Coeff:     -0.517D-03 0.291D-02 0.889D-02-0.155D-01-0.471D-01 0.659D-02
 Coeff:      0.874D-01 0.178D-01-0.115D+00-0.168D+00 0.218D+00 0.100D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.15D-06 MaxDP=3.31D-04 DE=-2.01D-08 OVMax= 6.56D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.96D-07    CP:  4.27D-01 -4.29D-04  1.09D+00  7.98D-01  1.45D+00
                    CP:  1.78D+00  1.32D+00  1.49D+00  1.52D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.66D+00  1.91D+00  1.57D+00
 E= -2747.15383673986     Delta-E=       -0.000000007357 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.15383673986     IErMin=19 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-09 BMatP= 3.74D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-05 0.397D-05 0.113D-04-0.221D-04-0.986D-04-0.160D-03
 Coeff-Com: -0.420D-03-0.209D-02 0.119D-02 0.242D-01 0.295D-02-0.857D-01
 Coeff-Com: -0.107D-01 0.103D+00 0.577D-01-0.932D-01-0.328D+00-0.259D-01
 Coeff-Com:  0.136D+01
 Coeff:     -0.116D-05 0.397D-05 0.113D-04-0.221D-04-0.986D-04-0.160D-03
 Coeff:     -0.420D-03-0.209D-02 0.119D-02 0.242D-01 0.295D-02-0.857D-01
 Coeff:     -0.107D-01 0.103D+00 0.577D-01-0.932D-01-0.328D+00-0.259D-01
 Coeff:      0.136D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.49D-04 DE=-7.36D-09 OVMax= 6.76D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.00D-07    CP:  4.27D-01 -4.32D-04  1.09D+00  7.98D-01  1.45D+00
                    CP:  1.78D+00  1.32D+00  1.49D+00  1.52D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.69D+00  2.04D+00  2.07D+00  2.27D+00
 E= -2747.15383674575     Delta-E=       -0.000000005884 Rises=F Damp=F
 DIIS: error= 1.32D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383674575     IErMin=20 ErrMin= 1.32D-06
 ErrMax= 1.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-09 BMatP= 2.03D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-06-0.129D-05 0.149D-04-0.109D-04 0.120D-04 0.143D-03
 Coeff-Com:  0.507D-03-0.150D-02-0.661D-02 0.827D-02 0.342D-01 0.495D-02
 Coeff-Com: -0.625D-01-0.266D-01 0.794D-01 0.132D+00-0.108D+00-0.730D+00
 Coeff-Com: -0.273D+00 0.195D+01
 Coeff:      0.327D-06-0.129D-05 0.149D-04-0.109D-04 0.120D-04 0.143D-03
 Coeff:      0.507D-03-0.150D-02-0.661D-02 0.827D-02 0.342D-01 0.495D-02
 Coeff:     -0.625D-01-0.266D-01 0.794D-01 0.132D+00-0.108D+00-0.730D+00
 Coeff:     -0.273D+00 0.195D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.13D-06 MaxDP=2.22D-04 DE=-5.88D-09 OVMax= 1.07D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.15383675218     Delta-E=       -0.000000006432 Rises=F Damp=F
 DIIS: error= 8.28D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383675218     IErMin=20 ErrMin= 8.28D-07
 ErrMax= 8.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-10 BMatP= 1.33D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-05-0.157D-05 0.225D-04 0.763D-04 0.104D-03 0.388D-03
 Coeff-Com:  0.116D-02-0.220D-02-0.145D-01 0.481D-02 0.597D-01-0.485D-02
 Coeff-Com: -0.786D-01-0.203D-01 0.923D-01 0.211D+00-0.132D+00-0.110D+01
 Coeff-Com:  0.481D+00 0.151D+01
 Coeff:     -0.152D-05-0.157D-05 0.225D-04 0.763D-04 0.104D-03 0.388D-03
 Coeff:      0.116D-02-0.220D-02-0.145D-01 0.481D-02 0.597D-01-0.485D-02
 Coeff:     -0.786D-01-0.203D-01 0.923D-01 0.211D+00-0.132D+00-0.110D+01
 Coeff:      0.481D+00 0.151D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.96D-06 MaxDP=2.20D-04 DE=-6.43D-09 OVMax= 1.08D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.00D+00
 E= -2747.15383675615     Delta-E=       -0.000000003974 Rises=F Damp=F
 DIIS: error= 3.50D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383675615     IErMin=20 ErrMin= 3.50D-07
 ErrMax= 3.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-10 BMatP= 6.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.661D-05 0.781D-05-0.352D-05-0.235D-04-0.159D-03 0.616D-03
 Coeff-Com:  0.219D-02-0.543D-02-0.126D-01 0.835D-02 0.250D-01-0.363D-02
 Coeff-Com: -0.383D-01-0.385D-01 0.896D-01 0.311D+00-0.129D+00-0.798D+00
 Coeff-Com:  0.347D+00 0.124D+01
 Coeff:     -0.661D-05 0.781D-05-0.352D-05-0.235D-04-0.159D-03 0.616D-03
 Coeff:      0.219D-02-0.543D-02-0.126D-01 0.835D-02 0.250D-01-0.363D-02
 Coeff:     -0.383D-01-0.385D-01 0.896D-01 0.311D+00-0.129D+00-0.798D+00
 Coeff:      0.347D+00 0.124D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=1.24D-04 DE=-3.97D-09 OVMax= 6.10D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.58D-07    CP:  1.00D+00  1.56D+00
 E= -2747.15383675715     Delta-E=       -0.000000000996 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383675715     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-11 BMatP= 1.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-06-0.160D-04-0.434D-04-0.178D-03-0.259D-03 0.116D-02
 Coeff-Com:  0.311D-02-0.388D-02-0.144D-01 0.610D-02 0.204D-01-0.262D-02
 Coeff-Com: -0.309D-01-0.392D-01 0.963D-01 0.277D+00-0.312D+00-0.324D+00
 Coeff-Com:  0.295D+00 0.103D+01
 Coeff:     -0.690D-06-0.160D-04-0.434D-04-0.178D-03-0.259D-03 0.116D-02
 Coeff:      0.311D-02-0.388D-02-0.144D-01 0.610D-02 0.204D-01-0.262D-02
 Coeff:     -0.309D-01-0.392D-01 0.963D-01 0.277D+00-0.312D+00-0.324D+00
 Coeff:      0.295D+00 0.103D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=5.11D-07 MaxDP=7.53D-05 DE=-9.96D-10 OVMax= 1.79D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  1.00D+00  1.71D+00  1.64D+00
 E= -2747.15383675712     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 7.03D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.15383675715     IErMin=20 ErrMin= 7.03D-08
 ErrMax= 7.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-12 BMatP= 4.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-05-0.342D-05 0.511D-05-0.901D-05 0.394D-04 0.220D-03
 Coeff-Com:  0.151D-03-0.129D-02-0.782D-03 0.214D-02 0.194D-02 0.596D-04
 Coeff-Com: -0.144D-01-0.212D-01 0.712D-01 0.442D-01-0.114D+00-0.133D+00
 Coeff-Com:  0.211D+00 0.954D+00
 Coeff:      0.348D-05-0.342D-05 0.511D-05-0.901D-05 0.394D-04 0.220D-03
 Coeff:      0.151D-03-0.129D-02-0.782D-03 0.214D-02 0.194D-02 0.596D-04
 Coeff:     -0.144D-01-0.212D-01 0.712D-01 0.442D-01-0.114D+00-0.133D+00
 Coeff:      0.211D+00 0.954D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.93D-05 DE= 3.27D-11 OVMax= 3.42D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.22D-08    CP:  1.00D+00  1.74D+00  1.82D+00  1.00D+00
 E= -2747.15383675732     Delta-E=       -0.000000000206 Rises=F Damp=F
 DIIS: error= 5.39D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383675732     IErMin=20 ErrMin= 5.39D-08
 ErrMax= 5.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 8.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.359D-05 0.412D-04 0.395D-04-0.259D-03-0.333D-03 0.960D-03
 Coeff-Com:  0.187D-02-0.162D-02-0.273D-02 0.124D-02 0.518D-02 0.395D-02
 Coeff-Com: -0.224D-01-0.443D-01 0.791D-01 0.485D-01-0.108D+00-0.216D+00
 Coeff-Com:  0.282D+00 0.973D+00
 Coeff:      0.359D-05 0.412D-04 0.395D-04-0.259D-03-0.333D-03 0.960D-03
 Coeff:      0.187D-02-0.162D-02-0.273D-02 0.124D-02 0.518D-02 0.395D-02
 Coeff:     -0.224D-01-0.443D-01 0.791D-01 0.485D-01-0.108D+00-0.216D+00
 Coeff:      0.282D+00 0.973D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=3.88D-08 MaxDP=2.91D-06 DE=-2.06D-10 OVMax= 1.35D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.09D-08    CP:  1.00D+00  1.75D+00  1.85D+00  9.54D-01  1.45D+00
 E= -2747.15383675719     Delta-E=        0.000000000132 Rises=F Damp=F
 DIIS: error= 4.82D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.15383675732     IErMin=20 ErrMin= 4.82D-08
 ErrMax= 4.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 3.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04 0.347D-04-0.965D-04-0.179D-03 0.331D-03 0.110D-02
 Coeff-Com: -0.624D-03-0.167D-02 0.416D-03 0.248D-02 0.446D-02-0.720D-02
 Coeff-Com: -0.336D-01 0.299D-01 0.378D-01-0.181D-01-0.106D+00-0.116D+00
 Coeff-Com:  0.224D+00 0.983D+00
 Coeff:      0.132D-04 0.347D-04-0.965D-04-0.179D-03 0.331D-03 0.110D-02
 Coeff:     -0.624D-03-0.167D-02 0.416D-03 0.248D-02 0.446D-02-0.720D-02
 Coeff:     -0.336D-01 0.299D-01 0.378D-01-0.181D-01-0.106D+00-0.116D+00
 Coeff:      0.224D+00 0.983D+00
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.95D-08 MaxDP=3.80D-06 DE= 1.32D-10 OVMax= 9.04D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.75D+00  1.83D+00  1.04D+00  1.42D+00
                    CP:  1.76D+00
 E= -2747.15383675726     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 4.11D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.15383675732     IErMin=20 ErrMin= 4.11D-08
 ErrMax= 4.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-13 BMatP= 1.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.805D-05 0.317D-04 0.382D-04-0.196D-03-0.266D-03 0.384D-03
 Coeff-Com:  0.406D-03-0.409D-03-0.116D-02 0.220D-03 0.686D-02 0.466D-02
 Coeff-Com: -0.227D-01-0.159D-02 0.378D-01 0.311D-01-0.142D+00-0.224D+00
 Coeff-Com:  0.229D+00 0.108D+01
 Coeff:     -0.805D-05 0.317D-04 0.382D-04-0.196D-03-0.266D-03 0.384D-03
 Coeff:      0.406D-03-0.409D-03-0.116D-02 0.220D-03 0.686D-02 0.466D-02
 Coeff:     -0.227D-01-0.159D-02 0.378D-01 0.311D-01-0.142D+00-0.224D+00
 Coeff:      0.229D+00 0.108D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.12D-08 MaxDP=4.08D-06 DE=-7.37D-11 OVMax= 8.51D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  8.68D-09    CP:  1.00D+00  1.75D+00  1.80D+00  1.02D+00  1.51D+00
                    CP:  2.20D+00  1.46D+00
 E= -2747.15383675738     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 3.41D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383675738     IErMin=20 ErrMin= 3.41D-08
 ErrMax= 3.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-13 BMatP= 7.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-04-0.262D-04-0.151D-03-0.132D-03 0.215D-03 0.331D-03
 Coeff-Com: -0.130D-03-0.275D-03-0.199D-02-0.943D-03 0.160D-01-0.346D-02
 Coeff-Com: -0.240D-01-0.621D-02 0.645D-01 0.132D+00-0.155D+00-0.719D+00
 Coeff-Com: -0.216D+00 0.191D+01
 Coeff:      0.370D-04-0.262D-04-0.151D-03-0.132D-03 0.215D-03 0.331D-03
 Coeff:     -0.130D-03-0.275D-03-0.199D-02-0.943D-03 0.160D-01-0.346D-02
 Coeff:     -0.240D-01-0.621D-02 0.645D-01 0.132D+00-0.155D+00-0.719D+00
 Coeff:     -0.216D+00 0.191D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=2.19D-08 MaxDP=2.78D-06 DE=-1.16D-10 OVMax= 1.46D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.00D+00  1.75D+00  1.77D+00  9.78D-01  1.64D+00
                    CP:  2.53D+00  1.88D+00  2.18D+00
 E= -2747.15383675733     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.15383675738     IErMin=20 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 4.96D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.681D-04 0.351D-04 0.166D-03-0.129D-03-0.924D-04 0.184D-03
 Coeff-Com:  0.425D-03-0.119D-02-0.360D-02 0.449D-02 0.895D-02-0.648D-02
 Coeff-Com: -0.213D-01-0.159D-02 0.117D+00 0.103D+00-0.328D+00-0.645D+00
 Coeff-Com:  0.296D+00 0.148D+01
 Coeff:     -0.681D-04 0.351D-04 0.166D-03-0.129D-03-0.924D-04 0.184D-03
 Coeff:      0.425D-03-0.119D-02-0.360D-02 0.449D-02 0.895D-02-0.648D-02
 Coeff:     -0.213D-01-0.159D-02 0.117D+00 0.103D+00-0.328D+00-0.645D+00
 Coeff:      0.296D+00 0.148D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.16D-06 DE= 5.37D-11 OVMax= 1.38D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.00D+00  1.75D+00  1.78D+00  9.63D-01  1.70D+00
                    CP:  2.68D+00  2.06D+00  2.63D+00  2.01D+00
 E= -2747.15383675730     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.15D-08 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.15383675738     IErMin=20 ErrMin= 1.15D-08
 ErrMax= 1.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-13 BMatP= 2.46D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-04 0.114D-03-0.184D-03-0.208D-03 0.176D-03 0.287D-03
 Coeff-Com:  0.104D-02-0.379D-03-0.989D-02 0.530D-02 0.142D-01-0.357D-02
 Coeff-Com: -0.421D-01-0.411D-01 0.134D+00 0.318D+00-0.150D+00-0.949D+00
 Coeff-Com:  0.499D+00 0.122D+01
 Coeff:      0.727D-04 0.114D-03-0.184D-03-0.208D-03 0.176D-03 0.287D-03
 Coeff:      0.104D-02-0.379D-03-0.989D-02 0.530D-02 0.142D-01-0.357D-02
 Coeff:     -0.421D-01-0.411D-01 0.134D+00 0.318D+00-0.150D+00-0.949D+00
 Coeff:      0.499D+00 0.122D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=1.46D-08 MaxDP=2.18D-06 DE= 2.55D-11 OVMax= 9.97D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  3.16D-09    CP:  1.00D+00  1.74D+00  1.79D+00  9.55D-01  1.77D+00
                    CP:  2.65D+00  2.05D+00  2.62D+00  2.85D+00  1.99D+00
 E= -2747.15383675739     Delta-E=       -0.000000000088 Rises=F Damp=F
 DIIS: error= 4.34D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.15383675739     IErMin=20 ErrMin= 4.34D-09
 ErrMax= 4.34D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-14 BMatP= 1.10D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-04-0.226D-04-0.155D-03 0.882D-05 0.203D-03 0.930D-03
 Coeff-Com: -0.842D-04-0.622D-02 0.209D-02 0.781D-02 0.257D-02-0.169D-01
 Coeff-Com: -0.489D-01 0.167D-01 0.213D+00 0.177D+00-0.423D+00-0.373D+00
 Coeff-Com:  0.431D+00 0.102D+01
 Coeff:      0.737D-04-0.226D-04-0.155D-03 0.882D-05 0.203D-03 0.930D-03
 Coeff:     -0.842D-04-0.622D-02 0.209D-02 0.781D-02 0.257D-02-0.169D-01
 Coeff:     -0.489D-01 0.167D-01 0.213D+00 0.177D+00-0.423D+00-0.373D+00
 Coeff:      0.431D+00 0.102D+01
 Gap=     0.271 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=7.41D-09 MaxDP=9.89D-07 DE=-8.82D-11 OVMax= 4.21D-07

 Error on total polarization charges =  0.01593
 SCF Done:  E(UBHandHLYP) =  -2747.15383676     A.U. after   31 cycles
            NFock= 31  Conv=0.74D-08     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739811417987D+03 PE=-9.639441834644D+03 EE= 2.585700958163D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul  6 09:53:56 2021, MaxMem=  4294967296 cpu:      8725.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14678212D+03


 **** Warning!!: The largest beta MO coefficient is  0.15051022D+03

 Leave Link  801 at Tue Jul  6 09:53:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 09:54:00 2021, MaxMem=  4294967296 cpu:        42.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 09:54:01 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 10:02:28 2021, MaxMem=  4294967296 cpu:      6571.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.29D+02 2.10D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 6.78D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 8.44D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-03 5.84D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.73D-05 5.09D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-07 5.00D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-09 3.15D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-11 2.93D-07.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.66D-13 2.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.77D-15 7.72D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.47D-16 2.62D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.68D-15 3.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.42D-15
 Solved reduced A of dimension   637 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      165.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 10:27:24 2021, MaxMem=  4294967296 cpu:     19869.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43143-102.73398 -39.83386 -34.89912 -34.89315
 Alpha  occ. eigenvalues --  -34.86006 -19.79825 -19.79156 -19.74926 -19.74793
 Alpha  occ. eigenvalues --  -14.90566 -14.89474 -10.80115 -10.80075 -10.73614
 Alpha  occ. eigenvalues --  -10.69285 -10.63265 -10.60358  -9.81100  -7.46030
 Alpha  occ. eigenvalues --   -7.45905  -7.45901  -4.81677  -3.26893  -3.25745
 Alpha  occ. eigenvalues --   -3.19107  -1.31813  -1.31739  -1.22498  -1.21926
 Alpha  occ. eigenvalues --   -1.14932  -1.12202  -1.01480  -0.93249  -0.85755
 Alpha  occ. eigenvalues --   -0.84604  -0.81233  -0.77072  -0.74124  -0.68660
 Alpha  occ. eigenvalues --   -0.68134  -0.67365  -0.66075  -0.64739  -0.63945
 Alpha  occ. eigenvalues --   -0.61887  -0.60380  -0.59395  -0.58727  -0.58161
 Alpha  occ. eigenvalues --   -0.56806  -0.55680  -0.55439  -0.54746  -0.53948
 Alpha  occ. eigenvalues --   -0.53378  -0.52344  -0.51092  -0.49858  -0.49432
 Alpha  occ. eigenvalues --   -0.46345  -0.45115  -0.44622  -0.44104  -0.42546
 Alpha  occ. eigenvalues --   -0.39043  -0.36134  -0.34188  -0.33181  -0.33140
 Alpha  occ. eigenvalues --   -0.29243
 Alpha virt. eigenvalues --   -0.02103  -0.00049   0.01373   0.02161   0.02312
 Alpha virt. eigenvalues --    0.02943   0.03305   0.03448   0.03799   0.04628
 Alpha virt. eigenvalues --    0.04831   0.05671   0.05910   0.06684   0.06921
 Alpha virt. eigenvalues --    0.07238   0.07759   0.08508   0.09379   0.09471
 Alpha virt. eigenvalues --    0.09592   0.09947   0.10590   0.10859   0.11414
 Alpha virt. eigenvalues --    0.12003   0.12436   0.12592   0.13015   0.13347
 Alpha virt. eigenvalues --    0.13700   0.13959   0.14611   0.14828   0.15225
 Alpha virt. eigenvalues --    0.15479   0.16594   0.16880   0.17011   0.17105
 Alpha virt. eigenvalues --    0.17265   0.17712   0.18043   0.18561   0.18638
 Alpha virt. eigenvalues --    0.19475   0.20456   0.20813   0.21143   0.21450
 Alpha virt. eigenvalues --    0.21759   0.22158   0.22421   0.22726   0.23611
 Alpha virt. eigenvalues --    0.24260   0.25031   0.25189   0.25722   0.26167
 Alpha virt. eigenvalues --    0.26671   0.27246   0.27974   0.29348   0.29817
 Alpha virt. eigenvalues --    0.30251   0.30581   0.30714   0.31232   0.32011
 Alpha virt. eigenvalues --    0.32415   0.33494   0.33818   0.34239   0.34712
 Alpha virt. eigenvalues --    0.35094   0.35407   0.36468   0.36963   0.37996
 Alpha virt. eigenvalues --    0.38649   0.38864   0.39265   0.39866   0.40639
 Alpha virt. eigenvalues --    0.41492   0.41786   0.42055   0.43093   0.43906
 Alpha virt. eigenvalues --    0.44372   0.45224   0.46482   0.48096   0.48504
 Alpha virt. eigenvalues --    0.50228   0.51251   0.52070   0.53343   0.55146
 Alpha virt. eigenvalues --    0.55541   0.57104   0.57535   0.59066   0.60799
 Alpha virt. eigenvalues --    0.62564   0.64176   0.71966   0.72794   0.74284
 Alpha virt. eigenvalues --    0.78050   0.79083   0.79496   0.79512   0.80344
 Alpha virt. eigenvalues --    0.81897   0.83569   0.84930   0.85560   0.86375
 Alpha virt. eigenvalues --    0.87569   0.88526   0.89765   0.90945   0.91985
 Alpha virt. eigenvalues --    0.94164   0.95522   0.97776   0.98377   0.99110
 Alpha virt. eigenvalues --    1.00897   1.01412   1.02487   1.02701   1.05010
 Alpha virt. eigenvalues --    1.05400   1.05892   1.06830   1.08158   1.08971
 Alpha virt. eigenvalues --    1.09784   1.10637   1.11299   1.13478   1.14303
 Alpha virt. eigenvalues --    1.15436   1.16765   1.16822   1.18127   1.19829
 Alpha virt. eigenvalues --    1.20629   1.21711   1.23124   1.23617   1.25841
 Alpha virt. eigenvalues --    1.26793   1.28015   1.30135   1.30826   1.31164
 Alpha virt. eigenvalues --    1.33303   1.34824   1.35390   1.36239   1.37681
 Alpha virt. eigenvalues --    1.38998   1.40590   1.41834   1.42261   1.43154
 Alpha virt. eigenvalues --    1.46141   1.46392   1.47500   1.48719   1.51288
 Alpha virt. eigenvalues --    1.52105   1.54540   1.56097   1.58866   1.60476
 Alpha virt. eigenvalues --    1.63274   1.65147   1.66968   1.68709   1.69462
 Alpha virt. eigenvalues --    1.69622   1.73837   1.75044   1.78672   1.80658
 Alpha virt. eigenvalues --    1.82095   1.84695   1.85878   1.88047   1.90116
 Alpha virt. eigenvalues --    1.92237   1.94707   1.97777   2.00165   2.01087
 Alpha virt. eigenvalues --    2.02238   2.03673   2.04783   2.06866   2.08785
 Alpha virt. eigenvalues --    2.10162   2.11279   2.12479   2.14264   2.15116
 Alpha virt. eigenvalues --    2.16461   2.18537   2.19557   2.22232   2.23454
 Alpha virt. eigenvalues --    2.24617   2.25237   2.28594   2.29214   2.31439
 Alpha virt. eigenvalues --    2.31937   2.36142   2.37494   2.39124   2.40072
 Alpha virt. eigenvalues --    2.40761   2.42317   2.43557   2.44097   2.46906
 Alpha virt. eigenvalues --    2.47047   2.49104   2.51161   2.52081   2.53142
 Alpha virt. eigenvalues --    2.53853   2.55025   2.55476   2.58098   2.59329
 Alpha virt. eigenvalues --    2.60778   2.62673   2.64124   2.65102   2.65768
 Alpha virt. eigenvalues --    2.66925   2.67836   2.69525   2.72082   2.72793
 Alpha virt. eigenvalues --    2.74226   2.75948   2.77012   2.78141   2.79512
 Alpha virt. eigenvalues --    2.82043   2.82736   2.83799   2.84329   2.87411
 Alpha virt. eigenvalues --    2.89950   2.90380   2.95329   2.96846   2.98921
 Alpha virt. eigenvalues --    3.00970   3.02754   3.06018   3.07589   3.08776
 Alpha virt. eigenvalues --    3.11897   3.12707   3.15202   3.17060   3.22391
 Alpha virt. eigenvalues --    3.24188   3.25334   3.27034   3.34517   3.38332
 Alpha virt. eigenvalues --    3.38895   3.41088   3.48143   3.48275   3.50312
 Alpha virt. eigenvalues --    3.51829   3.56858   3.60365   3.62336   3.63447
 Alpha virt. eigenvalues --    3.65556   3.69196   3.69815   3.70928   3.83334
 Alpha virt. eigenvalues --    3.94912   4.13812   4.25617   4.46258   4.52804
 Alpha virt. eigenvalues --    4.57976   4.61749   4.65143   4.69347   4.70542
 Alpha virt. eigenvalues --    4.75180   4.75964   4.88603   4.91867   4.97124
 Alpha virt. eigenvalues --    5.05510  40.87558
  Beta  occ. eigenvalues -- -325.43102-102.73400 -39.80433 -34.86145 -34.85964
  Beta  occ. eigenvalues --  -34.85214 -19.79820 -19.79147 -19.74743 -19.74622
  Beta  occ. eigenvalues --  -14.90387 -14.89267 -10.80119 -10.80083 -10.73616
  Beta  occ. eigenvalues --  -10.69289 -10.63262 -10.60357  -9.81101  -7.46033
  Beta  occ. eigenvalues --   -7.45907  -7.45903  -4.74962  -3.17012  -3.16123
  Beta  occ. eigenvalues --   -3.15895  -1.31702  -1.31625  -1.22231  -1.21673
  Beta  occ. eigenvalues --   -1.14737  -1.11914  -1.01217  -0.93148  -0.85714
  Beta  occ. eigenvalues --   -0.84603  -0.81164  -0.76818  -0.74024  -0.68493
  Beta  occ. eigenvalues --   -0.67985  -0.66038  -0.64593  -0.64091  -0.62021
  Beta  occ. eigenvalues --   -0.61661  -0.59334  -0.58294  -0.57940  -0.55836
  Beta  occ. eigenvalues --   -0.54838  -0.53485  -0.53434  -0.52482  -0.52066
  Beta  occ. eigenvalues --   -0.51124  -0.50588  -0.49724  -0.49390  -0.46220
  Beta  occ. eigenvalues --   -0.45037  -0.44503  -0.43994  -0.42813  -0.41780
  Beta  occ. eigenvalues --   -0.36162  -0.33884  -0.33153  -0.33105  -0.29234
  Beta virt. eigenvalues --   -0.04118  -0.02062  -0.00036   0.01384   0.02165
  Beta virt. eigenvalues --    0.02334   0.02965   0.03332   0.03469   0.03812
  Beta virt. eigenvalues --    0.04633   0.04847   0.05687   0.05918   0.06701
  Beta virt. eigenvalues --    0.06938   0.07268   0.07803   0.08521   0.09416
  Beta virt. eigenvalues --    0.09491   0.09621   0.09988   0.10611   0.10902
  Beta virt. eigenvalues --    0.11443   0.12016   0.12447   0.12603   0.13040
  Beta virt. eigenvalues --    0.13366   0.13718   0.13988   0.14667   0.14854
  Beta virt. eigenvalues --    0.15253   0.15502   0.16613   0.16935   0.17037
  Beta virt. eigenvalues --    0.17120   0.17414   0.17747   0.18082   0.18590
  Beta virt. eigenvalues --    0.18669   0.19511   0.20539   0.20867   0.21187
  Beta virt. eigenvalues --    0.21514   0.21794   0.22191   0.22474   0.22782
  Beta virt. eigenvalues --    0.23657   0.24309   0.25059   0.25259   0.25750
  Beta virt. eigenvalues --    0.26239   0.26711   0.27287   0.28016   0.29397
  Beta virt. eigenvalues --    0.29843   0.30306   0.30616   0.30764   0.31260
  Beta virt. eigenvalues --    0.32025   0.32450   0.33533   0.33874   0.34298
  Beta virt. eigenvalues --    0.34738   0.35129   0.35453   0.36545   0.36997
  Beta virt. eigenvalues --    0.38098   0.38693   0.38938   0.39333   0.39924
  Beta virt. eigenvalues --    0.40705   0.41537   0.41869   0.42148   0.43167
  Beta virt. eigenvalues --    0.43927   0.44429   0.45258   0.46537   0.48259
  Beta virt. eigenvalues --    0.48570   0.50382   0.51376   0.52166   0.53412
  Beta virt. eigenvalues --    0.55243   0.55619   0.57276   0.57686   0.59134
  Beta virt. eigenvalues --    0.61027   0.62814   0.64314   0.72065   0.72935
  Beta virt. eigenvalues --    0.74660   0.78078   0.79129   0.79524   0.79622
  Beta virt. eigenvalues --    0.80364   0.81932   0.83588   0.84957   0.85713
  Beta virt. eigenvalues --    0.86612   0.87704   0.88560   0.89854   0.91043
  Beta virt. eigenvalues --    0.92169   0.94225   0.95568   0.97856   0.98468
  Beta virt. eigenvalues --    0.99176   1.00992   1.01459   1.02535   1.02764
  Beta virt. eigenvalues --    1.05162   1.05443   1.05914   1.06966   1.08204
  Beta virt. eigenvalues --    1.09193   1.09883   1.10768   1.11378   1.13506
  Beta virt. eigenvalues --    1.14358   1.15477   1.16826   1.16936   1.18194
  Beta virt. eigenvalues --    1.19905   1.20742   1.21757   1.23203   1.23683
  Beta virt. eigenvalues --    1.25957   1.26862   1.28121   1.30152   1.30878
  Beta virt. eigenvalues --    1.31314   1.33508   1.35001   1.35579   1.36340
  Beta virt. eigenvalues --    1.37732   1.39059   1.40661   1.41887   1.42328
  Beta virt. eigenvalues --    1.43243   1.46230   1.46658   1.47559   1.48778
  Beta virt. eigenvalues --    1.51439   1.52336   1.54686   1.56217   1.58999
  Beta virt. eigenvalues --    1.60600   1.63382   1.65342   1.67076   1.68843
  Beta virt. eigenvalues --    1.69580   1.69816   1.74063   1.75833   1.78991
  Beta virt. eigenvalues --    1.80755   1.82191   1.84836   1.86025   1.88289
  Beta virt. eigenvalues --    1.90190   1.92519   1.94799   1.97982   2.00411
  Beta virt. eigenvalues --    2.01286   2.02492   2.03790   2.04858   2.07027
  Beta virt. eigenvalues --    2.08874   2.10274   2.11392   2.12598   2.14285
  Beta virt. eigenvalues --    2.15294   2.16627   2.18669   2.19719   2.22312
  Beta virt. eigenvalues --    2.23593   2.24806   2.25265   2.28939   2.29578
  Beta virt. eigenvalues --    2.31593   2.32175   2.36454   2.37763   2.39933
  Beta virt. eigenvalues --    2.40425   2.41311   2.42609   2.43739   2.44302
  Beta virt. eigenvalues --    2.47120   2.47125   2.49361   2.51413   2.52439
  Beta virt. eigenvalues --    2.53264   2.54284   2.55442   2.55628   2.58264
  Beta virt. eigenvalues --    2.59585   2.61259   2.62812   2.64277   2.65397
  Beta virt. eigenvalues --    2.65947   2.67029   2.68294   2.69764   2.72306
  Beta virt. eigenvalues --    2.73273   2.74786   2.76243   2.77119   2.78533
  Beta virt. eigenvalues --    2.79678   2.82276   2.83076   2.84012   2.84658
  Beta virt. eigenvalues --    2.88898   2.90415   2.91029   2.95597   2.97724
  Beta virt. eigenvalues --    2.99368   3.01094   3.04369   3.06795   3.08604
  Beta virt. eigenvalues --    3.09186   3.12212   3.13133   3.15683   3.17240
  Beta virt. eigenvalues --    3.22540   3.24268   3.25426   3.27089   3.34590
  Beta virt. eigenvalues --    3.38489   3.39024   3.41190   3.48221   3.48404
  Beta virt. eigenvalues --    3.50354   3.51906   3.56898   3.60372   3.62345
  Beta virt. eigenvalues --    3.63462   3.65578   3.69263   3.69903   3.70990
  Beta virt. eigenvalues --    3.83362   3.95432   4.15524   4.27242   4.46334
  Beta virt. eigenvalues --    4.52861   4.57990   4.61804   4.65230   4.69400
  Beta virt. eigenvalues --    4.70612   4.75309   4.76000   4.88679   4.91949
  Beta virt. eigenvalues --    4.97220   5.05615  40.89547
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.749806  -0.484755  -0.140230  -0.020690  -0.048200   0.021871
     2  C   -0.484755   6.774175  -0.043763  -0.043206  -0.096036   0.009797
     3  C   -0.140230  -0.043763   5.787765   0.420542   0.519537   0.322748
     4  H   -0.020690  -0.043206   0.420542   0.489971  -0.025927  -0.022287
     5  H   -0.048200  -0.096036   0.519537  -0.025927   0.574914  -0.035024
     6  H    0.021871   0.009797   0.322748  -0.022287  -0.035024   0.510380
     7  N    0.204711  -0.267183  -0.100982  -0.008760  -0.044264   0.010307
     8  H   -0.028861   0.359805  -0.196376   0.006030  -0.033651   0.002602
     9  H    0.001507  -0.040961  -0.030644   0.001865  -0.004185   0.002079
    10  H    0.031762  -0.122934   0.032031  -0.003497   0.000753   0.000092
    11  O    0.312587  -0.046649  -0.016475   0.000619   0.010504  -0.000903
    12  H   -0.056355   0.026327   0.010587   0.005725  -0.011861  -0.002729
    13  O    0.302175  -0.195973   0.020940  -0.001503  -0.006763   0.001049
    14  Cu  -0.385736   0.183599   0.007324  -0.002455   0.031243  -0.002755
    15  Cl   0.032076  -0.045723  -0.011671  -0.000774  -0.002483   0.000607
    16  C   -0.085066  -0.016121   0.005549  -0.001256   0.001636   0.000075
    17  C    0.047848   0.039799  -0.001695   0.000823  -0.000965  -0.000084
    18  C   -0.004515   0.004237  -0.000851   0.000306  -0.000503   0.000117
    19  H   -0.000148  -0.000373  -0.000077   0.000001   0.000024   0.000002
    20  H    0.003083   0.001189  -0.000324   0.000011  -0.000111  -0.000020
    21  H   -0.000233   0.000083   0.000050  -0.000003  -0.000003  -0.000001
    22  N   -0.027667  -0.034107   0.002374  -0.000947   0.001028   0.000285
    23  H   -0.000130  -0.008874  -0.000946   0.000071   0.000173   0.000024
    24  H   -0.001564  -0.002012  -0.001417  -0.000017   0.000011  -0.000012
    25  H   -0.007968   0.018725   0.003177   0.000298   0.000052  -0.000022
    26  O    0.000176  -0.001347  -0.000015  -0.000003  -0.000013   0.000004
    27  H   -0.000365  -0.001528  -0.000095  -0.000012  -0.000013   0.000006
    28  O   -0.028449   0.009832   0.000403  -0.000036   0.000290  -0.000007
               7          8          9         10         11         12
     1  C    0.204711  -0.028861   0.001507   0.031762   0.312587  -0.056355
     2  C   -0.267183   0.359805  -0.040961  -0.122934  -0.046649   0.026327
     3  C   -0.100982  -0.196376  -0.030644   0.032031  -0.016475   0.010587
     4  H   -0.008760   0.006030   0.001865  -0.003497   0.000619   0.005725
     5  H   -0.044264  -0.033651  -0.004185   0.000753   0.010504  -0.011861
     6  H    0.010307   0.002602   0.002079   0.000092  -0.000903  -0.002729
     7  N    7.453623  -0.102548   0.308443   0.382270  -0.001820   0.006046
     8  H   -0.102548   0.730213   0.018013  -0.014228  -0.016996   0.012000
     9  H    0.308443   0.018013   0.340974  -0.024680   0.000053   0.000875
    10  H    0.382270  -0.014228  -0.024680   0.345535  -0.000527  -0.000363
    11  O   -0.001820  -0.016996   0.000053  -0.000527   8.021428   0.207509
    12  H    0.006046   0.012000   0.000875  -0.000363   0.207509   0.364657
    13  O    0.001265   0.001406   0.001626   0.006433  -0.064768   0.009299
    14  Cu  -0.357562   0.018942   0.021841  -0.050550  -0.009533  -0.014264
    15  Cl   0.038778  -0.002815   0.002665   0.005574   0.002710   0.000291
    16  C   -0.026050   0.000294  -0.002393  -0.001651   0.000365  -0.002096
    17  C   -0.009838  -0.001090   0.004360   0.005387  -0.001083   0.001466
    18  C   -0.011258   0.002732   0.003062  -0.000591  -0.000188  -0.000008
    19  H   -0.000549  -0.000063   0.000742  -0.000137   0.000000   0.000002
    20  H    0.001875   0.000518  -0.002515   0.001362   0.000031   0.000082
    21  H    0.000005   0.000029   0.000017   0.000044  -0.000003  -0.000003
    22  N    0.103677  -0.005861  -0.000851  -0.004665  -0.000226  -0.000825
    23  H   -0.003896  -0.000026   0.001327  -0.001827   0.000218   0.000045
    24  H   -0.000137   0.000395   0.001422  -0.000551   0.000194   0.000071
    25  H   -0.013599   0.000619  -0.008799   0.000630   0.000088  -0.000029
    26  O    0.000522   0.000192   0.000206  -0.000060  -0.000011  -0.000013
    27  H    0.000426   0.000216   0.000066   0.000014  -0.000027  -0.000042
    28  O    0.000902   0.000283  -0.000059   0.001384   0.000647   0.000049
              13         14         15         16         17         18
     1  C    0.302175  -0.385736   0.032076  -0.085066   0.047848  -0.004515
     2  C   -0.195973   0.183599  -0.045723  -0.016121   0.039799   0.004237
     3  C    0.020940   0.007324  -0.011671   0.005549  -0.001695  -0.000851
     4  H   -0.001503  -0.002455  -0.000774  -0.001256   0.000823   0.000306
     5  H   -0.006763   0.031243  -0.002483   0.001636  -0.000965  -0.000503
     6  H    0.001049  -0.002755   0.000607   0.000075  -0.000084   0.000117
     7  N    0.001265  -0.357562   0.038778  -0.026050  -0.009838  -0.011258
     8  H    0.001406   0.018942  -0.002815   0.000294  -0.001090   0.002732
     9  H    0.001626   0.021841   0.002665  -0.002393   0.004360   0.003062
    10  H    0.006433  -0.050550   0.005574  -0.001651   0.005387  -0.000591
    11  O   -0.064768  -0.009533   0.002710   0.000365  -0.001083  -0.000188
    12  H    0.009299  -0.014264   0.000291  -0.002096   0.001466  -0.000008
    13  O    8.184874   0.181208  -0.001443  -0.013612   0.003044  -0.004784
    14  Cu   0.181208  29.441458  -0.045148  -0.657935   0.262441   0.345299
    15  Cl  -0.001443  -0.045148  17.716065   0.063003  -0.055924  -0.060472
    16  C   -0.013612  -0.657935   0.063003  11.007553  -3.578945  -3.271507
    17  C    0.003044   0.262441  -0.055924  -3.578945  11.256290  -1.487584
    18  C   -0.004784   0.345299  -0.060472  -3.271507  -1.487584  11.825351
    19  H   -0.000123   0.005002  -0.001164  -0.000663  -0.014649   0.361719
    20  H    0.002128   0.045594  -0.004596  -0.198879  -0.584842   1.171018
    21  H   -0.000071  -0.012354   0.000930   0.030143   0.059267   0.289630
    22  N    0.006241  -0.381539   0.055231   0.731920  -0.009376  -1.140144
    23  H   -0.002074  -0.038569   0.007400   0.415732   0.411039  -1.038912
    24  H    0.001044  -0.022086   0.010756   0.049198  -0.069572  -0.059093
    25  H   -0.000497  -0.007022   0.001369   0.032128  -0.072259   0.033484
    26  O   -0.000161   0.009906   0.002152   0.274638  -0.032813  -0.129159
    27  H   -0.000044   0.004663  -0.001179   0.038813  -0.037738  -0.007967
    28  O    0.012617   0.140756  -0.000025   0.509298  -0.181024  -0.095777
              19         20         21         22         23         24
     1  C   -0.000148   0.003083  -0.000233  -0.027667  -0.000130  -0.001564
     2  C   -0.000373   0.001189   0.000083  -0.034107  -0.008874  -0.002012
     3  C   -0.000077  -0.000324   0.000050   0.002374  -0.000946  -0.001417
     4  H    0.000001   0.000011  -0.000003  -0.000947   0.000071  -0.000017
     5  H    0.000024  -0.000111  -0.000003   0.001028   0.000173   0.000011
     6  H    0.000002  -0.000020  -0.000001   0.000285   0.000024  -0.000012
     7  N   -0.000549   0.001875   0.000005   0.103677  -0.003896  -0.000137
     8  H   -0.000063   0.000518   0.000029  -0.005861  -0.000026   0.000395
     9  H    0.000742  -0.002515   0.000017  -0.000851   0.001327   0.001422
    10  H   -0.000137   0.001362   0.000044  -0.004665  -0.001827  -0.000551
    11  O    0.000000   0.000031  -0.000003  -0.000226   0.000218   0.000194
    12  H    0.000002   0.000082  -0.000003  -0.000825   0.000045   0.000071
    13  O   -0.000123   0.002128  -0.000071   0.006241  -0.002074   0.001044
    14  Cu   0.005002   0.045594  -0.012354  -0.381539  -0.038569  -0.022086
    15  Cl  -0.001164  -0.004596   0.000930   0.055231   0.007400   0.010756
    16  C   -0.000663  -0.198879   0.030143   0.731920   0.415732   0.049198
    17  C   -0.014649  -0.584842   0.059267  -0.009376   0.411039  -0.069572
    18  C    0.361719   1.171018   0.289630  -1.140144  -1.038912  -0.059093
    19  H    0.439339  -0.028371  -0.027969   0.021471   0.029400   0.002094
    20  H   -0.028371   0.881197  -0.022192  -0.211238  -0.314099   0.001689
    21  H   -0.027969  -0.022192   0.494688   0.016418  -0.014205  -0.000687
    22  N    0.021471  -0.211238   0.016418   7.416684   0.267088   0.358061
    23  H    0.029400  -0.314099  -0.014205   0.267088   1.186407   0.006549
    24  H    0.002094   0.001689  -0.000687   0.358061   0.006549   0.292860
    25  H   -0.014261   0.046183  -0.000043   0.253608  -0.024600  -0.023535
    26  O   -0.001525   0.016519   0.008711   0.021430  -0.025080   0.004616
    27  H   -0.000317  -0.002166  -0.000109   0.003442   0.002336  -0.000031
    28  O   -0.001141   0.011978  -0.000466   0.002722  -0.048884   0.012199
              25         26         27         28
     1  C   -0.007968   0.000176  -0.000365  -0.028449
     2  C    0.018725  -0.001347  -0.001528   0.009832
     3  C    0.003177  -0.000015  -0.000095   0.000403
     4  H    0.000298  -0.000003  -0.000012  -0.000036
     5  H    0.000052  -0.000013  -0.000013   0.000290
     6  H   -0.000022   0.000004   0.000006  -0.000007
     7  N   -0.013599   0.000522   0.000426   0.000902
     8  H    0.000619   0.000192   0.000216   0.000283
     9  H   -0.008799   0.000206   0.000066  -0.000059
    10  H    0.000630  -0.000060   0.000014   0.001384
    11  O    0.000088  -0.000011  -0.000027   0.000647
    12  H   -0.000029  -0.000013  -0.000042   0.000049
    13  O   -0.000497  -0.000161  -0.000044   0.012617
    14  Cu  -0.007022   0.009906   0.004663   0.140756
    15  Cl   0.001369   0.002152  -0.001179  -0.000025
    16  C    0.032128   0.274638   0.038813   0.509298
    17  C   -0.072259  -0.032813  -0.037738  -0.181024
    18  C    0.033484  -0.129159  -0.007967  -0.095777
    19  H   -0.014261  -0.001525  -0.000317  -0.001141
    20  H    0.046183   0.016519  -0.002166   0.011978
    21  H   -0.000043   0.008711  -0.000109  -0.000466
    22  N    0.253608   0.021430   0.003442   0.002722
    23  H   -0.024600  -0.025080   0.002336  -0.048884
    24  H   -0.023535   0.004616  -0.000031   0.012199
    25  H    0.402081  -0.001486   0.000427   0.000466
    26  O   -0.001486   8.199276   0.246407  -0.137595
    27  H    0.000427   0.246407   0.310453  -0.004790
    28  O    0.000466  -0.137595  -0.004790   8.265067
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.060500   0.035161   0.020861   0.002770   0.001570  -0.002916
     2  C    0.035161  -0.020469  -0.008100   0.000390  -0.000872  -0.000531
     3  C    0.020861  -0.008100  -0.011209  -0.002141  -0.000620   0.002720
     4  H    0.002770   0.000390  -0.002141  -0.000279  -0.000172   0.000197
     5  H    0.001570  -0.000872  -0.000620  -0.000172  -0.000242   0.000246
     6  H   -0.002916  -0.000531   0.002720   0.000197   0.000246   0.000417
     7  N   -0.017460   0.009137   0.003509   0.000238   0.000960  -0.000318
     8  H    0.002541  -0.002293  -0.000442  -0.000280  -0.000046   0.000214
     9  H   -0.000360  -0.001134   0.000801  -0.000042  -0.000010   0.000015
    10  H   -0.002823   0.003211   0.000009   0.000301   0.000127  -0.000154
    11  O    0.000337  -0.003011  -0.000148  -0.000095  -0.000108   0.000280
    12  H    0.002621   0.000186  -0.001851  -0.000042  -0.000047  -0.000178
    13  O   -0.000142  -0.005813   0.000308  -0.000042  -0.000101   0.000069
    14  Cu   0.016302  -0.004810  -0.001346  -0.000506  -0.000542   0.000374
    15  Cl  -0.001590   0.000432  -0.000081   0.000032   0.000026  -0.000017
    16  C    0.029677  -0.027718  -0.002978  -0.000331  -0.000161   0.000177
    17  C   -0.023350   0.020464   0.002407   0.000263   0.000099  -0.000143
    18  C   -0.007112   0.007754   0.000764   0.000115   0.000031  -0.000037
    19  H    0.000002  -0.000010   0.000003   0.000000   0.000000   0.000000
    20  H   -0.001093   0.001189   0.000119   0.000022   0.000011  -0.000010
    21  H    0.000009  -0.000024  -0.000002   0.000000   0.000000   0.000000
    22  N    0.006072  -0.007626  -0.000881  -0.000205  -0.000134   0.000094
    23  H    0.001883  -0.001855  -0.000176  -0.000026  -0.000010   0.000012
    24  H    0.000357  -0.000235  -0.000146   0.000002  -0.000013  -0.000001
    25  H    0.000969  -0.000628  -0.000204  -0.000022  -0.000004   0.000011
    26  O    0.000079  -0.000068  -0.000004   0.000000   0.000001   0.000000
    27  H    0.000423  -0.000365  -0.000030  -0.000002  -0.000001   0.000002
    28  O   -0.000344   0.001044  -0.000151   0.000042   0.000007  -0.000028
               7          8          9         10         11         12
     1  C   -0.017460   0.002541  -0.000360  -0.002823   0.000337   0.002621
     2  C    0.009137  -0.002293  -0.001134   0.003211  -0.003011   0.000186
     3  C    0.003509  -0.000442   0.000801   0.000009  -0.000148  -0.001851
     4  H    0.000238  -0.000280  -0.000042   0.000301  -0.000095  -0.000042
     5  H    0.000960  -0.000046  -0.000010   0.000127  -0.000108  -0.000047
     6  H   -0.000318   0.000214   0.000015  -0.000154   0.000280  -0.000178
     7  N    0.093436   0.000976  -0.000339  -0.005175   0.000584   0.000153
     8  H    0.000976  -0.000040   0.000028   0.000469   0.000370  -0.000222
     9  H   -0.000339   0.000028  -0.002012   0.000313   0.000105  -0.000028
    10  H   -0.005175   0.000469   0.000313  -0.003513  -0.000032   0.000040
    11  O    0.000584   0.000370   0.000105  -0.000032   0.003866  -0.001259
    12  H    0.000153  -0.000222  -0.000028   0.000040  -0.001259   0.001398
    13  O   -0.015057   0.001247   0.000685  -0.000842   0.000038  -0.000175
    14  Cu   0.004784  -0.002862  -0.002163   0.006501  -0.000984   0.000487
    15  Cl  -0.002027   0.000466   0.000235  -0.000620   0.000014  -0.000021
    16  C    0.018544  -0.001277   0.001616   0.001001  -0.000649  -0.000092
    17  C   -0.013840   0.001252  -0.000645  -0.000962   0.000555   0.000065
    18  C   -0.007088   0.000359  -0.000913  -0.000221   0.000069   0.000014
    19  H    0.000030   0.000001   0.000001   0.000010   0.000000   0.000000
    20  H   -0.000774   0.000026  -0.000137  -0.000068   0.000010   0.000004
    21  H   -0.000055   0.000005   0.000011  -0.000006   0.000000   0.000000
    22  N   -0.017849   0.000668   0.002053  -0.000408  -0.000126  -0.000083
    23  H    0.001940  -0.000111   0.000042   0.000154  -0.000028   0.000000
    24  H    0.000431   0.000033   0.000009  -0.000126  -0.000014   0.000005
    25  H    0.001778  -0.000159  -0.000152   0.000107  -0.000015  -0.000001
    26  O    0.000070  -0.000009  -0.000004   0.000004  -0.000001   0.000002
    27  H    0.000212  -0.000016   0.000012   0.000008  -0.000014  -0.000001
    28  O    0.002770   0.000057  -0.000288  -0.000205  -0.000041   0.000052
              13         14         15         16         17         18
     1  C   -0.000142   0.016302  -0.001590   0.029677  -0.023350  -0.007112
     2  C   -0.005813  -0.004810   0.000432  -0.027718   0.020464   0.007754
     3  C    0.000308  -0.001346  -0.000081  -0.002978   0.002407   0.000764
     4  H   -0.000042  -0.000506   0.000032  -0.000331   0.000263   0.000115
     5  H   -0.000101  -0.000542   0.000026  -0.000161   0.000099   0.000031
     6  H    0.000069   0.000374  -0.000017   0.000177  -0.000143  -0.000037
     7  N   -0.015057   0.004784  -0.002027   0.018544  -0.013840  -0.007088
     8  H    0.001247  -0.002862   0.000466  -0.001277   0.001252   0.000359
     9  H    0.000685  -0.002163   0.000235   0.001616  -0.000645  -0.000913
    10  H   -0.000842   0.006501  -0.000620   0.001001  -0.000962  -0.000221
    11  O    0.000038  -0.000984   0.000014  -0.000649   0.000555   0.000069
    12  H   -0.000175   0.000487  -0.000021  -0.000092   0.000065   0.000014
    13  O    0.085786  -0.018857  -0.000765  -0.006142   0.005475   0.001396
    14  Cu  -0.018857   0.791491   0.012403   0.066622  -0.029917  -0.038696
    15  Cl  -0.000765   0.012403  -0.006029  -0.002215   0.000596   0.001003
    16  C   -0.006142   0.066622  -0.002215  -0.467913   0.237499   0.263648
    17  C    0.005475  -0.029917   0.000596   0.237499  -0.217563  -0.025551
    18  C    0.001396  -0.038696   0.001003   0.263648  -0.025551  -0.260194
    19  H    0.000000  -0.000263   0.000015   0.000621   0.001430  -0.001094
    20  H   -0.000053  -0.003047  -0.000018   0.022842  -0.003240  -0.020935
    21  H    0.000012   0.000512  -0.000024  -0.004040  -0.003510   0.006741
    22  N    0.004917   0.002946  -0.003424  -0.076411   0.035771   0.044260
    23  H   -0.000244   0.002183   0.000210  -0.034090   0.010818   0.024176
    24  H   -0.000467   0.005575  -0.000256  -0.004526   0.000767   0.003283
    25  H   -0.000211   0.000974   0.000060  -0.007126  -0.000123   0.007049
    26  O   -0.000202  -0.000406   0.000022  -0.006097   0.001803   0.000967
    27  H   -0.000183   0.000763   0.000000  -0.009036   0.005891   0.004092
    28  O   -0.009963  -0.007524  -0.000265   0.013896  -0.018044  -0.002906
              19         20         21         22         23         24
     1  C    0.000002  -0.001093   0.000009   0.006072   0.001883   0.000357
     2  C   -0.000010   0.001189  -0.000024  -0.007626  -0.001855  -0.000235
     3  C    0.000003   0.000119  -0.000002  -0.000881  -0.000176  -0.000146
     4  H    0.000000   0.000022   0.000000  -0.000205  -0.000026   0.000002
     5  H    0.000000   0.000011   0.000000  -0.000134  -0.000010  -0.000013
     6  H    0.000000  -0.000010   0.000000   0.000094   0.000012  -0.000001
     7  N    0.000030  -0.000774  -0.000055  -0.017849   0.001940   0.000431
     8  H    0.000001   0.000026   0.000005   0.000668  -0.000111   0.000033
     9  H    0.000001  -0.000137   0.000011   0.002053   0.000042   0.000009
    10  H    0.000010  -0.000068  -0.000006  -0.000408   0.000154  -0.000126
    11  O    0.000000   0.000010   0.000000  -0.000126  -0.000028  -0.000014
    12  H    0.000000   0.000004   0.000000  -0.000083   0.000000   0.000005
    13  O    0.000000  -0.000053   0.000012   0.004917  -0.000244  -0.000467
    14  Cu  -0.000263  -0.003047   0.000512   0.002946   0.002183   0.005575
    15  Cl   0.000015  -0.000018  -0.000024  -0.003424   0.000210  -0.000256
    16  C    0.000621   0.022842  -0.004040  -0.076411  -0.034090  -0.004526
    17  C    0.001430  -0.003240  -0.003510   0.035771   0.010818   0.000767
    18  C   -0.001094  -0.020935   0.006741   0.044260   0.024176   0.003283
    19  H    0.000555  -0.000151  -0.000181  -0.000584   0.000046  -0.000065
    20  H   -0.000151  -0.000818   0.000302   0.003215   0.001130   0.000404
    21  H   -0.000181   0.000302   0.001996   0.000234   0.000075  -0.000016
    22  N   -0.000584   0.003215   0.000234   0.116054  -0.005335  -0.006220
    23  H    0.000046   0.001130   0.000075  -0.005335  -0.000967  -0.000130
    24  H   -0.000065   0.000404  -0.000016  -0.006220  -0.000130  -0.002418
    25  H    0.000032   0.000736  -0.000095  -0.002674  -0.000581   0.000346
    26  O    0.000012  -0.000074  -0.000048  -0.000759   0.000568   0.000067
    27  H    0.000004   0.000352  -0.000056  -0.000993  -0.000664  -0.000029
    28  O    0.000007   0.000024  -0.000084  -0.016871   0.002291   0.000460
              25         26         27         28
     1  C    0.000969   0.000079   0.000423  -0.000344
     2  C   -0.000628  -0.000068  -0.000365   0.001044
     3  C   -0.000204  -0.000004  -0.000030  -0.000151
     4  H   -0.000022   0.000000  -0.000002   0.000042
     5  H   -0.000004   0.000001  -0.000001   0.000007
     6  H    0.000011   0.000000   0.000002  -0.000028
     7  N    0.001778   0.000070   0.000212   0.002770
     8  H   -0.000159  -0.000009  -0.000016   0.000057
     9  H   -0.000152  -0.000004   0.000012  -0.000288
    10  H    0.000107   0.000004   0.000008  -0.000205
    11  O   -0.000015  -0.000001  -0.000014  -0.000041
    12  H   -0.000001   0.000002  -0.000001   0.000052
    13  O   -0.000211  -0.000202  -0.000183  -0.009963
    14  Cu   0.000974  -0.000406   0.000763  -0.007524
    15  Cl   0.000060   0.000022   0.000000  -0.000265
    16  C   -0.007126  -0.006097  -0.009036   0.013896
    17  C   -0.000123   0.001803   0.005891  -0.018044
    18  C    0.007049   0.000967   0.004092  -0.002906
    19  H    0.000032   0.000012   0.000004   0.000007
    20  H    0.000736  -0.000074   0.000352   0.000024
    21  H   -0.000095  -0.000048  -0.000056  -0.000084
    22  N   -0.002674  -0.000759  -0.000993  -0.016871
    23  H   -0.000581   0.000568  -0.000664   0.002291
    24  H    0.000346   0.000067  -0.000029   0.000460
    25  H   -0.002836   0.000020  -0.000066   0.000218
    26  O    0.000020   0.004659  -0.000140   0.000946
    27  H   -0.000066  -0.000140  -0.000710   0.000687
    28  O    0.000218   0.000946   0.000687   0.070569
 Mulliken charges and spin densities:
               1          2
     1  C    0.613334   0.003943
     2  C    0.023977  -0.006596
     3  C   -0.587465   0.000992
     4  H    0.205112   0.000186
     5  H    0.169839  -0.000008
     6  H    0.181802   0.000494
     7  N   -0.564404   0.059566
     8  H    0.248226   0.000954
     9  H    0.403945  -0.002299
    10  H    0.412991  -0.002901
    11  O   -0.397745  -0.000297
    12  H    0.443557   0.001027
    13  O   -0.443535   0.040674
    14  Cu   0.288231   0.799991
    15  Cl  -0.706193  -0.001838
    16  C    0.695832   0.005340
    17  C    0.047720  -0.011733
    18  C   -0.723643   0.000973
    19  H    0.231734   0.000418
    20  H    0.184897  -0.000034
    21  H    0.178327   0.001757
    22  N   -0.444232   0.075700
    23  H    0.194313   0.001312
    24  H    0.439557  -0.002924
    25  H    0.380785  -0.002596
    26  O   -0.455475   0.001406
    27  H    0.449155   0.000138
    28  O   -0.470642   0.036355
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.613334   0.003943
     2  C    0.272203  -0.005642
     3  C   -0.030713   0.001664
     7  N    0.252532   0.054366
    11  O    0.045811   0.000731
    13  O   -0.443535   0.040674
    14  Cu   0.288231   0.799991
    15  Cl  -0.706193  -0.001838
    16  C    0.695832   0.005340
    17  C    0.242033  -0.010421
    18  C   -0.128685   0.003113
    22  N    0.376110   0.070180
    26  O   -0.006320   0.001544
    28  O   -0.470642   0.036355
 APT charges:
               1
     1  C    1.832640
     2  C   -0.194177
     3  C    0.008387
     4  H    0.054225
     5  H    0.017664
     6  H    0.056182
     7  N   -0.567151
     8  H    0.186629
     9  H    0.232510
    10  H    0.249499
    11  O   -0.998257
    12  H    0.455467
    13  O   -1.285804
    14  Cu   1.884946
    15  Cl  -1.005360
    16  C    2.025262
    17  C    0.624910
    18  C   -0.755226
    19  H    0.209101
    20  H    0.180048
    21  H    0.055199
    22  N   -0.657211
    23  H   -0.181396
    24  H    0.289972
    25  H    0.241192
    26  O   -0.996702
    27  H    0.456411
    28  O   -1.418961
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.832640
     2  C   -0.007547
     3  C    0.136459
     7  N   -0.085141
    11  O   -0.542791
    13  O   -1.285804
    14  Cu   1.884946
    15  Cl  -1.005360
    16  C    2.025262
    17  C    0.443514
    18  C   -0.310878
    22  N   -0.126048
    26  O   -0.540290
    28  O   -1.418961
 Electronic spatial extent (au):  <R**2>=           4134.8014
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              2.1488    Y=             -2.3567    Z=            -15.5429  Tot=             15.8667
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -30.1277   YY=            -87.0142   ZZ=           -104.2174
   XY=             -6.4700   XZ=             -4.1600   YZ=             15.0363
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             43.6587   YY=            -13.2278   ZZ=            -30.4310
   XY=             -6.4700   XZ=             -4.1600   YZ=             15.0363
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            127.9853  YYY=              9.8064  ZZZ=            -69.0990  XYY=            -26.9452
  XXY=             18.1672  XXZ=            -65.2214  XZZ=            -12.0293  YZZ=             15.6656
  YYZ=            -26.8547  XYZ=            -17.0079
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2643.5600 YYYY=           -749.2850 ZZZZ=           -943.7240 XXXY=             40.7840
 XXXZ=           -113.8445 YYYX=            -93.8990 YYYZ=             77.6651 ZZZX=             -2.8660
 ZZZY=            103.8798 XXYY=           -585.2982 XXZZ=           -640.6795 YYZZ=           -279.5251
 XXYZ=             48.5569 YYXZ=            -42.5009 ZZXY=             -2.8913
 N-N= 1.566775621738D+03 E-N=-9.639441834190D+03  KE= 2.739811417987D+03
  Exact polarizability: 187.529   8.109 160.089   5.281  16.639 149.720
 Approx polarizability: 154.509   7.252 145.098   3.621  11.995 140.995
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00238      -2.67620      -0.95493      -0.89268
     2  C(13)             -0.00251      -2.82531      -1.00814      -0.94242
     3  C(13)              0.00065       0.72699       0.25941       0.24250
     4  H(1)               0.00014       0.60894       0.21729       0.20312
     5  H(1)              -0.00005      -0.20920      -0.07465      -0.06978
     6  H(1)               0.00031       1.36986       0.48880       0.45694
     7  N(14)              0.06475      20.92092       7.46510       6.97847
     8  H(1)               0.00002       0.09877       0.03525       0.03295
     9  H(1)              -0.00117      -5.22112      -1.86303      -1.74158
    10  H(1)              -0.00129      -5.77287      -2.05990      -1.92562
    11  O(17)              0.00523      -3.17115      -1.13154      -1.05778
    12  H(1)               0.00045       2.01777       0.71999       0.67306
    13  O(17)              0.06022     -36.50607     -13.02627     -12.17711
    14  Cu(63)             0.00131       1.55799       0.55593       0.51969
    15  Cl(35)            -0.00238      -1.04325      -0.37226      -0.34799
    16  C(13)             -0.00282      -3.16865      -1.13065      -1.05695
    17  C(13)             -0.00155      -1.73849      -0.62034      -0.57990
    18  C(13)              0.00074       0.83589       0.29827       0.27882
    19  H(1)               0.00021       0.94813       0.33831       0.31626
    20  H(1)               0.00010       0.43511       0.15526       0.14514
    21  H(1)               0.00078       3.47983       1.24169       1.16075
    22  N(14)              0.06540      21.13158       7.54027       7.04874
    23  H(1)               0.00018       0.79157       0.28245       0.26404
    24  H(1)              -0.00145      -6.46974      -2.30856      -2.15807
    25  H(1)              -0.00127      -5.66508      -2.02144      -1.88967
    26  O(17)              0.00053      -0.32342      -0.11540      -0.10788
    27  H(1)              -0.00005      -0.20438      -0.07293      -0.06817
    28  O(17)              0.05307     -32.17264     -11.48000     -10.73164
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010899     -0.001936     -0.008963
     2   Atom        0.007774     -0.002799     -0.004975
     3   Atom        0.004764     -0.002695     -0.002069
     4   Atom        0.001804     -0.000927     -0.000877
     5   Atom        0.003585     -0.001761     -0.001824
     6   Atom        0.001801     -0.000932     -0.000870
     7   Atom        0.050361     -0.016014     -0.034347
     8   Atom        0.011330     -0.005468     -0.005862
     9   Atom       -0.003303     -0.004111      0.007414
    10   Atom        0.001664      0.006814     -0.008478
    11   Atom        0.008544     -0.002596     -0.005948
    12   Atom        0.002275     -0.000775     -0.001500
    13   Atom        0.018682      0.069838     -0.088519
    14   Atom        2.123813      0.706151     -2.829964
    15   Atom       -0.007011     -0.002757      0.009769
    16   Atom        0.011866     -0.003251     -0.008615
    17   Atom        0.011666     -0.005175     -0.006491
    18   Atom        0.004542     -0.002521     -0.002022
    19   Atom        0.001544     -0.001005     -0.000539
    20   Atom        0.002795     -0.003392      0.000598
    21   Atom        0.002056     -0.001195     -0.000861
    22   Atom        0.082285     -0.019809     -0.062476
    23   Atom        0.003970     -0.003163     -0.000806
    24   Atom        0.001682      0.005276     -0.006959
    25   Atom       -0.002581     -0.001266      0.003847
    26   Atom        0.013833     -0.005890     -0.007943
    27   Atom        0.001542      0.000728     -0.002270
    28   Atom        0.014561      0.070268     -0.084829
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.004922     -0.006654      0.005705
     2   Atom        0.002943     -0.005652      0.002531
     3   Atom       -0.000383     -0.000671      0.000339
     4   Atom       -0.001094     -0.001530      0.000605
     5   Atom       -0.001010     -0.000069      0.000049
     6   Atom        0.000231     -0.000907     -0.000102
     7   Atom       -0.076881     -0.060036      0.040695
     8   Atom       -0.003171      0.001082      0.001029
     9   Atom       -0.005359     -0.005692      0.012597
    10   Atom       -0.015320     -0.001718     -0.002481
    11   Atom        0.005361     -0.002140      0.001548
    12   Atom        0.001537     -0.000597     -0.000047
    13   Atom        0.138770      0.025283      0.019106
    14   Atom        0.625377     -0.098155      2.610607
    15   Atom       -0.001672      0.003406     -0.010743
    16   Atom       -0.005015      0.004501      0.003166
    17   Atom       -0.002650      0.003287      0.002540
    18   Atom        0.000464      0.003339      0.000926
    19   Atom        0.001264      0.001889      0.000746
    20   Atom       -0.000018      0.005089     -0.000347
    21   Atom       -0.000119      0.001413      0.000019
    22   Atom        0.099602      0.053117      0.033455
    23   Atom       -0.002677      0.006027     -0.001569
    24   Atom        0.016017     -0.001358     -0.006718
    25   Atom        0.007111      0.004987      0.014300
    26   Atom       -0.006046      0.007052      0.000164
    27   Atom       -0.003003     -0.000568      0.000915
    28   Atom       -0.133573     -0.017007      0.011804
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0148    -1.983    -0.708    -0.662  0.3052 -0.4818  0.8214
     1 C(13)  Bbb     0.0012     0.158     0.056     0.053 -0.0710  0.8487  0.5241
              Bcc     0.0136     1.826     0.651     0.609  0.9496  0.2182 -0.2248
 
              Baa    -0.0090    -1.213    -0.433    -0.405  0.3536 -0.4899  0.7968
     2 C(13)  Bbb    -0.0012    -0.155    -0.055    -0.052  0.0400  0.8590  0.5104
              Bcc     0.0102     1.368     0.488     0.456  0.9345  0.1486 -0.3234
 
              Baa    -0.0028    -0.382    -0.136    -0.127  0.0117  0.9198 -0.3922
     3 C(13)  Bbb    -0.0020    -0.269    -0.096    -0.090  0.1126  0.3885  0.9145
              Bcc     0.0049     0.651     0.232     0.217  0.9936 -0.0549 -0.0990
 
              Baa    -0.0016    -0.856    -0.305    -0.285  0.3036 -0.3131  0.8999
     4 H(1)   Bbb    -0.0013    -0.694    -0.248    -0.231  0.4034  0.8979  0.1763
              Bcc     0.0029     1.549     0.553     0.517  0.8632 -0.3095 -0.3989
 
              Baa    -0.0020    -1.043    -0.372    -0.348  0.1699  0.9498 -0.2625
     5 H(1)   Bbb    -0.0018    -0.969    -0.346    -0.323  0.0603  0.2559  0.9648
              Bcc     0.0038     2.012     0.718     0.671  0.9836 -0.1797 -0.0138
 
              Baa    -0.0012    -0.615    -0.220    -0.205  0.2802  0.1443  0.9490
     6 H(1)   Bbb    -0.0009    -0.506    -0.181    -0.169 -0.1206  0.9861 -0.1143
              Bcc     0.0021     1.121     0.400     0.374  0.9523  0.0824 -0.2937
 
              Baa    -0.0672    -2.592    -0.925    -0.865  0.2611  0.8097 -0.5256
     7 N(14)  Bbb    -0.0652    -2.516    -0.898    -0.839  0.5886  0.2980  0.7515
              Bcc     0.1324     5.108     1.823     1.704  0.7651 -0.5055 -0.3987
 
              Baa    -0.0072    -3.833    -1.368    -1.278  0.1617  0.7100 -0.6854
     8 H(1)   Bbb    -0.0048    -2.545    -0.908    -0.849  0.0855  0.6819  0.7265
              Bcc     0.0120     6.377     2.276     2.127  0.9831 -0.1760  0.0495
 
              Baa    -0.0125    -6.665    -2.378    -2.223  0.1982  0.8529 -0.4830
     9 H(1)   Bbb    -0.0058    -3.074    -1.097    -1.025  0.9205  0.0073  0.3907
              Bcc     0.0183     9.739     3.475     3.248 -0.3367  0.5221  0.7836
 
              Baa    -0.0131    -7.005    -2.500    -2.337  0.6380  0.5563  0.5324
    10 H(1)   Bbb    -0.0067    -3.557    -1.269    -1.187 -0.4228 -0.3248  0.8460
              Bcc     0.0198    10.562     3.769     3.523 -0.6436  0.7649 -0.0280
 
              Baa    -0.0077     0.560     0.200     0.187  0.2805 -0.5332  0.7981
    11 O(17)  Bbb    -0.0031     0.224     0.080     0.075 -0.2428  0.7651  0.5964
              Bcc     0.0108    -0.783    -0.280    -0.261  0.9286  0.3611 -0.0852
 
              Baa    -0.0017    -0.904    -0.323    -0.302  0.3068 -0.4710  0.8270
    12 H(1)   Bbb    -0.0013    -0.690    -0.246    -0.230 -0.2520  0.7977  0.5478
              Bcc     0.0030     1.594     0.569     0.532  0.9178  0.3765 -0.1261
 
              Baa    -0.1020     7.379     2.633     2.461  0.6649 -0.4727 -0.5783
    13 O(17)  Bbb    -0.0868     6.283     2.242     2.096  0.3883 -0.4425  0.8083
              Bcc     0.1888   -13.662    -4.875    -4.557  0.6380  0.7620  0.1107
 
              Baa    -4.2377  -599.982  -214.088  -200.132  0.0600 -0.4720  0.8795
    14 Cu(63) Bbb     1.6126   228.308    81.466    76.155  0.6861 -0.6205 -0.3798
              Bcc     2.6252   371.674   132.623   123.977  0.7250  0.6262  0.2866
 
              Baa    -0.0090    -0.470    -0.168    -0.157 -0.1752  0.8401  0.5134
    15 Cl(35) Bbb    -0.0076    -0.397    -0.141    -0.132  0.9717  0.2316 -0.0474
              Bcc     0.0165     0.866     0.309     0.289  0.1587 -0.4905  0.8569
 
              Baa    -0.0118    -1.578    -0.563    -0.526 -0.2603 -0.4679  0.8446
    16 C(13)  Bbb    -0.0022    -0.290    -0.103    -0.097  0.1387  0.8475  0.5123
              Bcc     0.0139     1.867     0.666     0.623  0.9555 -0.2505  0.1557
 
              Baa    -0.0093    -1.249    -0.446    -0.417 -0.1973 -0.6022  0.7736
    17 C(13)  Bbb    -0.0032    -0.431    -0.154    -0.144  0.0046  0.7886  0.6149
              Bcc     0.0125     1.680     0.599     0.560  0.9803 -0.1249  0.1529
 
              Baa    -0.0038    -0.510    -0.182    -0.170 -0.3014 -0.4858  0.8204
    18 C(13)  Bbb    -0.0022    -0.298    -0.106    -0.099 -0.2657  0.8692  0.4171
              Bcc     0.0060     0.807     0.288     0.269  0.9157  0.0922  0.3911
 
              Baa    -0.0017    -0.883    -0.315    -0.294 -0.5098  0.0046  0.8603
    19 H(1)   Bbb    -0.0015    -0.811    -0.289    -0.271 -0.2828  0.9435 -0.1727
              Bcc     0.0032     1.694     0.604     0.565  0.8125  0.3313  0.4797
 
              Baa    -0.0037    -1.984    -0.708    -0.662 -0.4783  0.6276  0.6144
    20 H(1)   Bbb    -0.0032    -1.701    -0.607    -0.567  0.4082  0.7782 -0.4772
              Bcc     0.0069     3.685     1.315     1.229  0.7776 -0.0225  0.6284
 
              Baa    -0.0014    -0.773    -0.276    -0.258 -0.3699 -0.2404  0.8974
    21 H(1)   Bbb    -0.0012    -0.631    -0.225    -0.210 -0.0659  0.9703  0.2328
              Bcc     0.0026     1.404     0.501     0.468  0.9267 -0.0269  0.3748
 
              Baa    -0.0813    -3.134    -1.118    -1.045 -0.2911  0.7762 -0.5592
    22 N(14)  Bbb    -0.0795    -3.068    -1.095    -1.023 -0.4913  0.3803  0.7836
              Bcc     0.1608     6.202     2.213     2.069  0.8209  0.5028  0.2706
 
              Baa    -0.0049    -2.637    -0.941    -0.880 -0.5889 -0.1946  0.7844
    23 H(1)   Bbb    -0.0039    -2.091    -0.746    -0.698  0.0903  0.9486  0.3032
              Bcc     0.0089     4.728     1.687     1.577  0.8031 -0.2494  0.5411
 
              Baa    -0.0145    -7.729    -2.758    -2.578 -0.6015  0.6469  0.4688
    24 H(1)   Bbb    -0.0064    -3.407    -1.216    -1.136  0.4845 -0.1713  0.8579
              Bcc     0.0209    11.135     3.973     3.714  0.6352  0.7431 -0.2104
 
              Baa    -0.0138    -7.368    -2.629    -2.458 -0.2459  0.7860 -0.5672
    25 H(1)   Bbb    -0.0053    -2.817    -1.005    -0.940  0.8987 -0.0344 -0.4372
              Bcc     0.0191    10.185     3.634     3.397  0.3632  0.6172  0.6979
 
              Baa    -0.0109     0.792     0.283     0.264 -0.3434 -0.4378  0.8309
    26 O(17)  Bbb    -0.0064     0.463     0.165     0.155  0.0872  0.8661  0.4923
              Bcc     0.0173    -1.255    -0.448    -0.419  0.9352 -0.2415  0.2592
 
              Baa    -0.0026    -1.373    -0.490    -0.458 -0.1712 -0.4046  0.8983
    27 H(1)   Bbb    -0.0018    -0.935    -0.334    -0.312  0.6518  0.6373  0.4112
              Bcc     0.0043     2.309     0.824     0.770  0.7388 -0.6559 -0.1546
 
              Baa    -0.0971     7.025     2.507     2.343  0.7062  0.5305  0.4689
    28 O(17)  Bbb    -0.0833     6.025     2.150     2.010 -0.3226 -0.3484  0.8801
              Bcc     0.1804   -13.050    -4.657    -4.353 -0.6303  0.7728  0.0748
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul  6 10:27:27 2021, MaxMem=  4294967296 cpu:        32.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Tue Jul  6 10:27:43 2021, MaxMem=  4294967296 cpu:       225.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 10:27:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 10:31:45 2021, MaxMem=  4294967296 cpu:      3404.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.45390962D-01-9.27188138D-01-6.11504302D+00
 Polarizability= 1.87528669D+02 8.10925692D+00 1.60089245D+02
                 5.28143782D+00 1.66391594D+01 1.49719902D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.005935375   -0.038849376   -0.031444229
      2        6          -0.006658617    0.081072241    0.084597190
      3        6          -0.001029603    0.031274658   -0.024780828
      4        1           0.001397584   -0.001227205    0.000435990
      5        1          -0.055592292   -0.006090350   -0.019122812
      6        1           0.016861378   -0.015429914    0.006820648
      7        7           0.028641647   -0.031616885   -0.054213350
      8        1          -0.013764914   -0.026552604    0.040341043
      9        1           0.008829141    0.000612822   -0.003748249
     10        1           0.008770302   -0.000864430   -0.010486825
     11        8          -0.005777321    0.005238463    0.002892701
     12        1           0.001406257   -0.001445707   -0.000394769
     13        8           0.010821469    0.006817475    0.004580099
     14       29           0.002449533   -0.001064710    0.008889025
     15       17          -0.000790125   -0.001067526   -0.001348087
     16        6           0.041877564    0.068953723   -0.007796296
     17        6          -0.146545863    0.072133284    0.156230225
     18        6           0.141194325   -0.035896786   -0.091234704
     19        1          -0.012353125    0.037708024    0.009948300
     20        1           0.048596211   -0.077442721   -0.137490943
     21        1          -0.000007051   -0.010081007   -0.005852506
     22        7          -0.013187857   -0.009101700    0.010647811
     23        1          -0.056340771   -0.027394054    0.058705226
     24        1           0.006388671    0.000960379    0.001526406
     25        1          -0.001017499   -0.000281918   -0.002990416
     26        8           0.012501421   -0.007549517    0.008096542
     27        1          -0.001009608   -0.003674542   -0.002474244
     28        8          -0.021596233   -0.009140117   -0.000332948
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.156230225 RMS     0.042927920
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 10:31:46 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.140660877 RMS     0.021356947
 Search for a local minimum.
 Step number   1 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21357D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.01655  -0.00960  -0.00371  -0.00170  -0.00121
     Eigenvalues ---    0.00048   0.00099   0.00308   0.00494   0.00700
     Eigenvalues ---    0.00811   0.00914   0.01064   0.01123   0.01342
     Eigenvalues ---    0.01410   0.01582   0.01735   0.01980   0.02629
     Eigenvalues ---    0.02756   0.03110   0.03161   0.03394   0.03600
     Eigenvalues ---    0.03908   0.04147   0.04348   0.04888   0.05050
     Eigenvalues ---    0.05522   0.05838   0.06193   0.06377   0.07500
     Eigenvalues ---    0.07753   0.08344   0.08801   0.09290   0.09424
     Eigenvalues ---    0.10811   0.12060   0.12507   0.13129   0.14899
     Eigenvalues ---    0.15414   0.15651   0.16557   0.17456   0.18814
     Eigenvalues ---    0.20747   0.21046   0.22128   0.22668   0.24343
     Eigenvalues ---    0.25209   0.27860   0.28934   0.32018   0.33659
     Eigenvalues ---    0.34275   0.36271   0.36339   0.36996   0.37003
     Eigenvalues ---    0.40795   0.45891   0.47383   0.47592   0.47754
     Eigenvalues ---    0.50493   0.51647   0.53317   0.56109   0.56236
     Eigenvalues ---    0.63715   0.78548   0.81803
 Eigenvalue     1 is  -1.66D-02 should be greater than     0.000000 Eigenvector:
                          D77       D73       D75       D66       A38
   1                    0.38794   0.38762   0.35603   0.24132   0.22989
                          R22       A43       R24       D78       D74
   1                    0.20260  -0.17540  -0.16465   0.16228   0.16195
 Eigenvalue     2 is  -9.60D-03 should be greater than     0.000000 Eigenvector:
                          D18       D19       D17       D12       D13
   1                   -0.40372  -0.39173  -0.37914  -0.30002  -0.28802
                          D11       D15       D16       D14       A7
   1                   -0.27543  -0.25844  -0.24645  -0.23386   0.13853
 Eigenvalue     3 is  -3.71D-03 should be greater than     0.000000 Eigenvector:
                          D78       D62       D73       D66       D76
   1                    0.35762   0.32618  -0.32248   0.30047   0.24844
                          D61       D65       R22       A43       D86
   1                    0.21211   0.18640  -0.18509  -0.18361  -0.17096
 Eigenvalue     4 is  -1.70D-03 should be greater than     0.000000 Eigenvector:
                          D74       D45       D47       D46       D75
   1                    0.29163   0.26394   0.24463   0.23669  -0.21446
                          D77       D36       D57       D44       D40
   1                   -0.20817   0.20461  -0.20245   0.19787   0.19773
 Eigenvalue     5 is  -1.21D-03 should be greater than     0.000000 Eigenvector:
                          D74       D75       D77       D57       D61
   1                    0.39204  -0.25626  -0.21859   0.21450  -0.20835
                          D36       D40       D44       D32       D78
   1                   -0.19918  -0.19354  -0.18473  -0.18228   0.17112
 RFO step:  Lambda=-1.94649415D-01 EMin=-1.65535854D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.348
 Iteration  1 RMS(Cart)=  0.04251809 RMS(Int)=  0.00256743
 Iteration  2 RMS(Cart)=  0.00243686 RMS(Int)=  0.00056298
 Iteration  3 RMS(Cart)=  0.00002140 RMS(Int)=  0.00056263
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00056263
 ITry= 1 IFail=0 DXMaxC= 2.06D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86525  -0.02083   0.00000  -0.01994  -0.01997   2.84528
    R2        2.46004   0.00312   0.00000   0.00156   0.00156   2.46160
    R3        2.30543   0.01236   0.00000   0.00405   0.00407   2.30950
    R4        2.92646   0.04703   0.00000   0.00652   0.00652   2.93297
    R5        2.78140   0.04379   0.00000   0.01044   0.01043   2.79184
    R6        2.14063  -0.01584   0.00000  -0.00393  -0.00393   2.13670
    R7        2.04888  -0.00062   0.00000  -0.00026  -0.00026   2.04862
    R8        2.05177  -0.00754   0.00000  -0.00039  -0.00039   2.05138
    R9        2.05044  -0.00175   0.00000  -0.00180  -0.00180   2.04864
   R10        1.90695   0.00522   0.00000   0.00163   0.00163   1.90858
   R11        1.91191  -0.00109   0.00000  -0.00115  -0.00115   1.91076
   R12        3.88514   0.00376   0.00000   0.00539   0.00537   3.89051
   R13        1.81354  -0.00063   0.00000  -0.00022  -0.00022   1.81333
   R14        3.77961   0.00015   0.00000   0.00447   0.00451   3.78412
   R15        4.62497  -0.00121   0.00000   0.00104   0.00104   4.62601
   R16        3.86936  -0.00085   0.00000  -0.01263  -0.01266   3.85671
   R17        3.83845  -0.00481   0.00000  -0.00231  -0.00217   3.83628
   R18        2.84748  -0.00835   0.00000   0.00855   0.00846   2.85595
   R19        2.45537   0.01487   0.00000   0.00104   0.00104   2.45641
   R20        2.30866   0.01857   0.00000  -0.00207  -0.00202   2.30664
   R21        2.53165   0.14066   0.00000   0.06744   0.06770   2.59935
   R22        2.28515   0.13660   0.00000   0.20967   0.21141   2.49657
   R23        2.78239   0.00191   0.00000   0.00814   0.00802   2.79041
   R24        2.11668   0.04137   0.00000  -0.04062  -0.04062   2.07606
   R25        2.05013  -0.00666   0.00000   0.00211   0.00211   2.05224
   R26        2.05212   0.03359   0.00000  -0.02952  -0.03201   2.02012
   R27        2.04757   0.00185   0.00000  -0.00132  -0.00132   2.04625
   R28        1.91099   0.00153   0.00000   0.00015   0.00015   1.91114
   R29        1.90747   0.00305   0.00000   0.00077   0.00077   1.90824
   R30        1.82135  -0.00170   0.00000   0.00007   0.00007   1.82142
    A1        2.09379  -0.00080   0.00000   0.00143   0.00148   2.09527
    A2        2.12319   0.00087   0.00000  -0.00230  -0.00242   2.12077
    A3        2.06570   0.00004   0.00000   0.00114   0.00118   2.06688
    A4        2.02898   0.01140   0.00000   0.03813   0.03849   2.06747
    A5        1.88056   0.00260   0.00000   0.01401   0.01408   1.89464
    A6        1.46734  -0.00748   0.00000  -0.01942  -0.01980   1.44754
    A7        2.22784   0.00028   0.00000  -0.03003  -0.03118   2.19666
    A8        1.47759   0.00342   0.00000   0.00939   0.01091   1.48850
    A9        1.26982   0.02576   0.00000   0.03791   0.03872   1.30854
   A10        1.94458   0.00553   0.00000  -0.00066  -0.00112   1.94346
   A11        1.55941   0.08806   0.00000   0.06263   0.06312   1.62253
   A12        2.25181  -0.04365   0.00000  -0.04395  -0.04400   2.20780
   A13        1.89981  -0.02517   0.00000  -0.01601  -0.01636   1.88345
   A14        1.86762   0.01367   0.00000   0.01749   0.01700   1.88462
   A15        1.89626  -0.03421   0.00000  -0.01409  -0.01312   1.88314
   A16        1.91363   0.00889   0.00000   0.00844   0.00838   1.92200
   A17        1.92254   0.00469   0.00000  -0.00008   0.00000   1.92254
   A18        1.95543  -0.00864   0.00000  -0.01127  -0.01131   1.94412
   A19        1.85625  -0.00395   0.00000  -0.00258  -0.00259   1.85366
   A20        1.99231  -0.00234   0.00000  -0.00124  -0.00105   1.99126
   A21        1.81828   0.00142   0.00000   0.00698   0.00682   1.82510
   A22        1.99170  -0.00080   0.00000  -0.00033  -0.00033   1.99137
   A23        2.02881   0.00479   0.00000  -0.00007  -0.00012   2.02869
   A24        1.41531   0.00241   0.00000   0.00249   0.00249   1.41780
   A25        1.72434  -0.00334   0.00000  -0.00507  -0.00509   1.71925
   A26        1.77950  -0.00055   0.00000   0.00017   0.00019   1.77969
   A27        2.77843   0.00459   0.00000   0.01254   0.01253   2.79096
   A28        1.73531   0.00395   0.00000   0.00352   0.00348   1.73879
   A29        2.86084  -0.00576   0.00000  -0.01067  -0.01062   2.85021
   A30        1.58356  -0.00185   0.00000  -0.00055  -0.00044   1.58312
   A31        1.67072   0.00154   0.00000   0.00676   0.00676   1.67748
   A32        1.76999  -0.00109   0.00000  -0.00757  -0.00753   1.76246
   A33        1.41296  -0.00068   0.00000  -0.00248  -0.00248   1.41048
   A34        2.00111   0.00086   0.00000   0.00424   0.00419   2.00530
   A35        2.13806  -0.00292   0.00000  -0.00400  -0.00446   2.13360
   A36        2.14380   0.00190   0.00000  -0.00094  -0.00101   2.14279
   A37        2.44659   0.00757   0.00000   0.04528   0.04338   2.48997
   A38        2.21660   0.02845   0.00000   0.08979   0.08982   2.30642
   A39        1.87509  -0.00092   0.00000  -0.01203  -0.01181   1.86328
   A40        1.27002  -0.00746   0.00000   0.04456   0.04446   1.31449
   A41        1.96134  -0.00673   0.00000  -0.03335  -0.03167   1.92967
   A42        1.60076   0.02444   0.00000  -0.02569  -0.02630   1.57446
   A43        1.67330   0.01292   0.00000  -0.03374  -0.03490   1.63839
   A44        0.94697   0.03743   0.00000   0.04453   0.04497   0.99194
   A45        1.98487  -0.01886   0.00000   0.01006   0.00981   1.99468
   A46        2.48447  -0.03385   0.00000  -0.05954  -0.06141   2.42306
   A47        1.90729   0.02264   0.00000   0.03420   0.03376   1.94105
   A48        1.90162  -0.01845   0.00000  -0.04849  -0.04556   1.85606
   A49        1.89124   0.01105   0.00000   0.02386   0.02303   1.91427
   A50        1.90187  -0.00163   0.00000   0.00442   0.00335   1.90523
   A51        1.94991   0.00267   0.00000   0.00520   0.00489   1.95480
   A52        1.80375   0.00072   0.00000  -0.00004   0.00001   1.80376
   A53        2.00246  -0.00030   0.00000  -0.00216  -0.00201   2.00045
   A54        1.92762  -0.00323   0.00000  -0.00279  -0.00274   1.92488
   A55        1.91932  -0.00103   0.00000  -0.00137  -0.00125   1.91808
   A56        1.85455   0.00096   0.00000   0.00087   0.00082   1.85536
   A57        1.93959  -0.00135   0.00000   0.00001   0.00001   1.93960
   A58        1.99796   0.00012   0.00000   0.00424   0.00416   2.00211
    D1        0.38833  -0.01180   0.00000  -0.01481  -0.01545   0.37288
    D2        3.02026   0.01039   0.00000   0.00898   0.00942   3.02968
    D3        1.80295  -0.01387   0.00000  -0.02118  -0.02135   1.78161
    D4       -2.78786  -0.00802   0.00000  -0.00523  -0.00601  -2.79387
    D5       -0.15593   0.01416   0.00000   0.01856   0.01886  -0.13707
    D6       -1.37324  -0.01009   0.00000  -0.01161  -0.01191  -1.38515
    D7       -0.02745   0.00341   0.00000   0.00778   0.00772  -0.01973
    D8       -3.13557  -0.00026   0.00000  -0.00142  -0.00136  -3.13693
    D9        0.02194  -0.01042   0.00000  -0.01436  -0.01454   0.00740
   D10        3.12947  -0.00672   0.00000  -0.00492  -0.00524   3.12423
   D11       -3.11595   0.01777   0.00000   0.06897   0.06895  -3.04701
   D12        1.24672   0.00789   0.00000   0.06049   0.06009   1.30681
   D13       -0.73816  -0.00903   0.00000   0.03924   0.03954  -0.69863
   D14        0.65279  -0.01144   0.00000   0.01809   0.01834   0.67113
   D15       -1.26772  -0.02132   0.00000   0.00961   0.00949  -1.25824
   D16        3.03058  -0.03825   0.00000  -0.01164  -0.01107   3.01951
   D17        1.75890   0.02645   0.00000   0.09275   0.09258   1.85147
   D18       -0.16162   0.01657   0.00000   0.08427   0.08373  -0.07789
   D19       -2.14650  -0.00035   0.00000   0.06302   0.06317  -2.08333
   D20        2.43451  -0.01326   0.00000  -0.01788  -0.01792   2.41659
   D21       -1.81169  -0.01007   0.00000  -0.01607  -0.01609  -1.82778
   D22        0.20368  -0.01057   0.00000  -0.01427  -0.01444   0.18924
   D23       -1.29258   0.01664   0.00000   0.03817   0.03757  -1.25501
   D24        0.74440   0.01983   0.00000   0.03997   0.03940   0.78380
   D25        2.75978   0.01933   0.00000   0.04178   0.04104   2.80082
   D26       -2.49241  -0.01246   0.00000  -0.03006  -0.02970  -2.52210
   D27       -0.45542  -0.00926   0.00000  -0.02825  -0.02787  -0.48329
   D28        1.55995  -0.00977   0.00000  -0.02645  -0.02622   1.53373
   D29       -0.16304   0.00625   0.00000   0.00866   0.00863  -0.15441
   D30       -1.87782   0.00144   0.00000   0.00404   0.00406  -1.87375
   D31        2.69819   0.00072   0.00000  -0.00182  -0.00179   2.69639
   D32        1.02216   0.00189   0.00000  -0.00133  -0.00131   1.02085
   D33       -2.35126   0.00325   0.00000   0.00758   0.00749  -2.34378
   D34        2.21714  -0.00157   0.00000   0.00296   0.00292   2.22007
   D35        0.50996  -0.00228   0.00000  -0.00290  -0.00294   0.50703
   D36       -1.16607  -0.00111   0.00000  -0.00241  -0.00245  -1.16852
   D37        1.91487   0.00827   0.00000   0.00698   0.00690   1.92176
   D38        0.20009   0.00346   0.00000   0.00237   0.00233   0.20242
   D39       -1.50709   0.00274   0.00000  -0.00350  -0.00352  -1.51062
   D40        3.10006   0.00391   0.00000  -0.00301  -0.00304   3.09702
   D41        0.08133   0.00404   0.00000   0.00402   0.00406   0.08539
   D42        1.78342   0.00044   0.00000  -0.00128  -0.00125   1.78217
   D43       -1.70444   0.00104   0.00000   0.00102   0.00104  -1.70340
   D44       -2.72483  -0.00080   0.00000  -0.00890  -0.00881  -2.73364
   D45       -2.52881  -0.00232   0.00000   0.00197   0.00191  -2.52690
   D46        1.68183  -0.00023   0.00000   0.00275   0.00276   1.68458
   D47       -0.32912  -0.00169   0.00000   0.00276   0.00273  -0.32639
   D48       -0.79416   0.00007   0.00000   0.00335   0.00333  -0.79082
   D49       -2.86670   0.00216   0.00000   0.00413   0.00417  -2.86252
   D50        1.40554   0.00070   0.00000   0.00414   0.00415   1.40969
   D51        2.00426   0.00084   0.00000   0.00560   0.00556   2.00982
   D52       -0.06828   0.00293   0.00000   0.00639   0.00640  -0.06188
   D53       -2.07923   0.00147   0.00000   0.00639   0.00638  -2.07285
   D54        0.24696   0.00222   0.00000   0.01443   0.01437   0.26134
   D55       -1.82558   0.00431   0.00000   0.01522   0.01522  -1.81036
   D56        2.44666   0.00285   0.00000   0.01523   0.01519   2.46185
   D57        1.62621   0.00110   0.00000   0.00642   0.00640   1.63261
   D58        2.78289  -0.00212   0.00000  -0.00193  -0.00194   2.78094
   D59       -1.75901   0.00148   0.00000   0.00118   0.00116  -1.75785
   D60       -0.11723   0.00310   0.00000   0.00878   0.00876  -0.10847
   D61        0.20291  -0.00415   0.00000  -0.00262  -0.00381   0.19910
   D62        1.41604  -0.03490   0.00000   0.00533   0.00704   1.42307
   D63       -2.91631   0.00059   0.00000   0.00402   0.00351  -2.91280
   D64        1.44477   0.02222   0.00000  -0.01917  -0.01896   1.42580
   D65       -2.91701   0.00390   0.00000   0.03300   0.03183  -2.88518
   D66       -1.70388  -0.02684   0.00000   0.04095   0.04268  -1.66120
   D67        0.24696   0.00864   0.00000   0.03964   0.03915   0.28611
   D68       -1.67515   0.03028   0.00000   0.01646   0.01668  -1.65847
   D69       -3.11079   0.00758   0.00000   0.02354   0.02359  -3.08720
   D70        0.00904  -0.00057   0.00000  -0.01226  -0.01231  -0.00327
   D71       -0.04487  -0.00781   0.00000  -0.03153  -0.03131  -0.07618
   D72        3.12016   0.00092   0.00000   0.00694   0.00709   3.12725
   D73       -3.08387   0.02314   0.00000   0.14863   0.14802  -2.93585
   D74        0.03280   0.01292   0.00000   0.05173   0.05146   0.08426
   D75        0.03463   0.01831   0.00000   0.14201   0.14074   0.17537
   D76       -3.13187   0.00809   0.00000   0.04511   0.04417  -3.08770
   D77        2.06956   0.00742   0.00000   0.13294   0.13295   2.20251
   D78       -1.09695  -0.00279   0.00000   0.03604   0.03639  -1.06056
   D79       -0.31401  -0.00612   0.00000  -0.02908  -0.02887  -0.34288
   D80        1.68332  -0.00562   0.00000  -0.02775  -0.02765   1.65567
   D81       -2.55856  -0.00699   0.00000  -0.02918  -0.02903  -2.58759
   D82        2.84308  -0.00302   0.00000  -0.02553  -0.02513   2.81794
   D83       -1.44278  -0.00252   0.00000  -0.02421  -0.02391  -1.46669
   D84        0.59853  -0.00389   0.00000  -0.02563  -0.02529   0.57324
   D85        1.98623   0.03223   0.00000   0.04991   0.04953   2.03576
   D86       -2.29963   0.03273   0.00000   0.05124   0.05076  -2.24887
   D87       -0.25833   0.03136   0.00000   0.04981   0.04938  -0.20895
   D88        1.05423  -0.01915   0.00000   0.01837   0.01847   1.07271
   D89        3.05156  -0.01864   0.00000   0.01969   0.01970   3.07126
   D90       -1.19032  -0.02001   0.00000   0.01826   0.01832  -1.17200
         Item               Value     Threshold  Converged?
 Maximum Force            0.140661     0.000450     NO 
 RMS     Force            0.021357     0.000300     NO 
 Maximum Displacement     0.205708     0.001800     NO 
 RMS     Displacement     0.042371     0.001200     NO 
 Predicted change in Energy=-7.371010D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 10:31:52 2021, MaxMem=  4294967296 cpu:        87.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.363761   -0.870130    0.764520
      2          6           0       -2.631991   -0.754302   -0.712517
      3          6           0       -4.105776   -0.759349   -1.199168
      4          1           0       -4.163983   -0.765884   -2.281668
      5          1           0       -4.279852    0.257572   -0.861562
      6          1           0       -4.908871   -1.379279   -0.817095
      7          7           0       -1.517257   -0.011784   -1.335956
      8          1           0       -2.819711    0.329766   -0.451712
      9          1           0       -1.262723   -0.440176   -2.214447
     10          1           0       -1.806851    0.931778   -1.555528
     11          8           0       -3.267533   -1.377093    1.553828
     12          1           0       -4.077811   -1.633176    1.108130
     13          8           0       -1.297586   -0.521182    1.249411
     14         29           0        0.055128    0.220290   -0.027411
     15         17           0       -0.209926    2.609139    0.437091
     16          6           0        2.661247   -0.341412    0.731309
     17          6           0        2.863891   -0.201666   -0.759811
     18          6           0        3.776823   -0.421866   -1.764854
     19          1           0        3.919514   -0.165070   -2.810362
     20          1           0        2.946062   -1.093756   -1.730788
     21          1           0        4.658127   -0.927064   -1.389886
     22          7           0        1.638392    0.420624   -1.299549
     23          1           0        2.783857   -1.284087   -0.589852
     24          1           0        1.755802    1.422629   -1.370201
     25          1           0        1.468749    0.088212   -2.237852
     26          8           0        3.736266   -0.623078    1.405604
     27          1           0        3.537451   -0.747324    2.340511
     28          8           0        1.559284   -0.257392    1.249514
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.505657   0.000000
     3  C    2.627349   1.552063   0.000000
     4  H    3.539906   2.193027   1.084084   0.000000
     5  H    2.754499   1.939472   1.085545   1.754306   0.000000
     6  H    3.039462   2.363413   1.084092   1.753878   1.754117
     7  N    2.421843   1.477376   2.697776   2.910017   2.815943
     8  H    1.768293   1.130691   1.843591   2.521162   1.518290
     9  H    3.204902   2.056542   3.035724   2.920260   3.379382
    10  H    2.989923   2.057762   2.876101   2.994228   2.655537
    11  O    1.302621   2.434769   2.943339   3.986004   3.087237
    12  H    1.907427   2.485473   2.467384   3.500051   2.737780
    13  O    1.222134   2.384144   3.733389   4.554627   3.735850
    14  Cu   2.768969   2.939354   4.432362   4.884169   4.414663
    15  Cl   4.105060   4.301247   5.403860   5.866600   4.876542
    16  C    5.052856   5.502134   7.049398   7.472749   7.146669
    17  C    5.486235   5.523799   7.005734   7.212864   7.159212
    18  C    6.656233   6.503139   7.910074   7.965039   8.135576
    19  H    7.263362   6.904372   8.206972   8.123017   8.438368
    20  H    5.871183   5.680385   7.079751   7.138887   7.402397
    21  H    7.345176   7.323557   8.767583   8.868533   9.031609
    22  N    4.684405   4.467799   5.864971   6.003325   5.936669
    23  H    5.338881   5.443080   6.936401   7.169606   7.235090
    24  H    5.175381   4.942095   6.256867   6.376850   6.168079
    25  H    4.961934   4.455619   5.733459   5.697286   5.913482
    26  O    6.138595   6.712552   8.264444   8.719536   8.376977
    27  H    6.109266   6.883534   8.423087   8.982036   8.507251
    28  O    4.000118   4.654381   6.192003   6.744152   6.230356
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.693550   0.000000
     8  H    2.723772   1.610879   0.000000
     9  H    4.016081   1.009978   2.474724   0.000000
    10  H    3.938121   1.011131   1.614531   1.616325   0.000000
    11  O    2.883621   3.643952   2.671349   4.370009   4.139151
    12  H    2.112254   3.893444   2.805186   4.515251   4.339507
    13  O    4.248312   2.644212   2.436143   3.464980   3.199707
    14  Cu   5.274799   2.058772   2.908042   2.637437   2.511637
    15  Cl   6.289717   3.423747   3.577217   4.175806   3.055199
    16  C    7.796244   4.673557   5.647204   4.907624   5.178276
    17  C    7.861672   4.422946   5.716701   4.381985   4.871724
    18  C    8.789549   5.327232   6.767832   5.059594   5.749225
    19  H    9.131692   5.635232   7.157181   5.223636   5.963970
    20  H    7.913049   4.609530   6.075079   4.286602   5.169496
    21  H    9.594793   6.243077   7.640540   5.997785   6.728943
    22  N    6.807281   3.185345   4.538916   3.161405   3.492349
    23  H    7.696673   4.546977   5.832973   4.441430   5.188178
    24  H    7.250827   3.573741   4.793046   3.646133   3.601081
    25  H    6.696725   3.120840   4.651831   2.782207   3.450612
    26  O    8.958272   5.957292   6.880288   6.174797   6.473950
    27  H    9.039370   6.293448   7.026388   6.624473   6.823494
    28  O    6.882335   4.026173   4.734397   4.471706   4.540181
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959570   0.000000
    13  O    2.169319   2.997690   0.000000
    14  Cu   4.011486   4.669687   2.002470   0.000000
    15  Cl   5.146465   5.779971   3.412004   2.447982   0.000000
    16  C    6.074505   6.872085   3.996637   2.771827   4.127463
    17  C    6.657996   7.329778   4.632165   2.933191   4.333768
    18  C    7.845321   8.450834   5.902989   4.157174   5.470807
    19  H    8.495222   9.025914   6.620173   4.777740   5.940914
    20  H    7.034042   7.595079   5.217085   3.603569   5.326480
    21  H    8.466644   9.113468   6.526955   4.935622   6.288125
    22  N    5.953289   6.533758   4.000520   2.040881   3.349895
    23  H    6.420540   7.077252   4.541265   3.166300   5.017425
    24  H    6.451533   7.036413   4.468103   2.478104   2.922020
    25  H    6.241500   6.702470   4.492769   2.627132   4.040834
    26  O    7.045829   7.884706   5.037305   4.039255   5.192078
    27  H    6.879192   7.765031   4.961776   4.320868   5.378818
    28  O    4.964322   5.804275   2.869022   2.030074   3.465130
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.511301   0.000000
    18  C    2.735290   1.375516   0.000000
    19  H    3.762680   2.306608   1.085998   0.000000
    20  H    2.590185   1.321126   1.068999   1.724977   0.000000
    21  H    2.971529   2.035309   1.082831   1.773115   1.753615
    22  N    2.398190   1.476621   2.345035   2.798054   2.046781
    23  H    1.627616   1.098602   1.763529   2.733602   1.168020
    24  H    2.889293   2.058827   2.764496   3.045734   2.806943
    25  H    3.228397   2.053060   2.410626   2.529460   1.958728
    26  O    1.299875   2.372267   3.177095   4.244729   3.268473
    27  H    1.876707   3.219226   4.125196   5.197738   4.128587
    28  O    1.220623   2.396349   3.745790   4.696999   3.391881
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.308054   0.000000
    23  H    2.068915   2.172970   0.000000
    24  H    3.734292   1.011331   2.998691   0.000000
    25  H    3.452820   1.009797   2.515675   1.617370   0.000000
    26  O    2.959223   3.578861   2.307783   3.976462   4.349982
    27  H    3.899241   4.268555   3.072954   4.653208   5.093040
    28  O    4.125254   2.638879   2.436586   3.118331   3.505618
                   26         27         28
    26  O    0.000000
    27  H    0.963854   0.000000
    28  O    2.212994   2.311591   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.86D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.460502    1.004631   -0.263407
      2          6           0        2.690792   -0.329807   -0.921621
      3          6           0        4.151563   -0.819265   -1.109975
      4          1           0        4.188469   -1.742614   -1.676810
      5          1           0        4.263405   -1.067832   -0.059206
      6          1           0        5.002078   -0.213479   -1.401357
      7          7           0        1.516332   -1.188907   -0.666220
      8          1           0        2.810186   -0.679455    0.147002
      9          1           0        1.273773   -1.703016   -1.501033
     10          1           0        1.737234   -1.880880    0.037173
     11          8           0        3.411956    1.894059   -0.241588
     12          1           0        4.228597    1.604365   -0.653837
     13          8           0        1.383120    1.292928    0.236337
     14         29           0       -0.041697   -0.110762    0.139194
     15         17           0        0.070963   -0.967541    2.429576
     16          6           0       -2.588375    0.963900   -0.067104
     17          6           0       -2.829686   -0.370422   -0.734477
     18          6           0       -3.745572   -1.066211   -1.488849
     19          1           0       -3.926077   -2.084139   -1.821464
     20          1           0       -2.870901   -0.731868   -2.004529
     21          1           0       -4.583165   -0.438219   -1.765592
     22          7           0       -1.659929   -1.217700   -0.427561
     23          1           0       -2.673505    0.331991   -1.564628
     24          1           0       -1.845993   -1.791705    0.384036
     25          1           0       -1.487022   -1.854748   -1.191734
     26          8           0       -3.628297    1.741438   -0.006524
     27          1           0       -3.402947    2.593297    0.384077
     28          8           0       -1.484460    1.305063    0.326470
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8226608      0.2978685      0.2920738
 Leave Link  202 at Tue Jul  6 10:31:52 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.1876049707 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2146
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.29D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    292.892 Ang**2
 GePol: Cavity volume                                =    301.892 Ang**3
 Leave Link  301 at Tue Jul  6 10:31:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.87D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 10:31:54 2021, MaxMem=  4294967296 cpu:        29.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 10:31:54 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997892    0.064895    0.000198   -0.000477 Ang=   7.44 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.71212548879    
 Leave Link  401 at Tue Jul  6 10:32:20 2021, MaxMem=  4294967296 cpu:       355.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13815948.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2139.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   1778    132.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   2139.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.50D-12 for   1592   1550.
 E= -2747.21160534097    
 DIIS: error= 8.30D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.21160534097     IErMin= 1 ErrMin= 8.30D-03
 ErrMax= 8.30D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-02 BMatP= 9.35D-02
 IDIUse=3 WtCom= 9.17D-01 WtEn= 8.30D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.412 Goal=   None    Shift=    0.000
 Gap=     0.413 Goal=   None    Shift=    0.000
 GapD=    0.412 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.92D-03 MaxDP=3.61D-01              OVMax= 5.76D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.55D-03    CP:  9.80D-01
 E= -2747.22620162375     Delta-E=       -0.014596282776 Rises=F Damp=F
 DIIS: error= 5.39D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.22620162375     IErMin= 2 ErrMin= 5.39D-04
 ErrMax= 5.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 9.35D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.39D-03
 Coeff-Com: -0.194D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.193D-01 0.102D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=6.25D-04 MaxDP=6.14D-02 DE=-1.46D-02 OVMax= 1.80D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.41D-04    CP:  9.78D-01  1.07D+00
 E= -2747.22685819533     Delta-E=       -0.000656571586 Rises=F Damp=F
 DIIS: error= 3.50D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.22685819533     IErMin= 3 ErrMin= 3.50D-04
 ErrMax= 3.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-04 BMatP= 1.58D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.50D-03
 Coeff-Com: -0.219D-01 0.415D+00 0.606D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.218D-01 0.414D+00 0.608D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.16D-04 MaxDP=1.76D-02 DE=-6.57D-04 OVMax= 4.21D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.00D-04    CP:  9.78D-01  1.07D+00  1.13D+00
 E= -2747.22704697533     Delta-E=       -0.000188779994 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.22704697533     IErMin= 4 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-05 BMatP= 8.52D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com: -0.276D-02-0.552D-01 0.165D+00 0.893D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.276D-02-0.551D-01 0.165D+00 0.893D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.278 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=9.19D-03 DE=-1.89D-04 OVMax= 3.67D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.31D-05    CP:  9.78D-01  1.08D+00  1.30D+00  8.93D-01
 E= -2747.22707099526     Delta-E=       -0.000024019937 Rises=F Damp=F
 DIIS: error= 6.25D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.22707099526     IErMin= 5 ErrMin= 6.25D-05
 ErrMax= 6.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 7.44D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.891D-03-0.725D-01 0.145D-01 0.459D+00 0.598D+00
 Coeff:      0.891D-03-0.725D-01 0.145D-01 0.459D+00 0.598D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.46D-05 MaxDP=3.42D-03 DE=-2.40D-05 OVMax= 9.40D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.58D-05    CP:  9.78D-01  1.08D+00  1.33D+00  1.03D+00  8.70D-01
 E= -2747.22707625087     Delta-E=       -0.000005255605 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.22707625087     IErMin= 6 ErrMin= 1.14D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-07 BMatP= 2.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-03-0.127D-01-0.136D-01 0.328D-01 0.127D+00 0.866D+00
 Coeff:      0.460D-03-0.127D-01-0.136D-01 0.328D-01 0.127D+00 0.866D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=1.99D-03 DE=-5.26D-06 OVMax= 4.49D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.78D-01  1.08D+00  1.34D+00  1.04D+00  9.58D-01
                    CP:  1.12D+00
 E= -2747.22707666602     Delta-E=       -0.000000415153 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.22707666602     IErMin= 7 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 7.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-04 0.674D-02-0.886D-02-0.615D-01-0.508D-01 0.356D+00
 Coeff-Com:  0.759D+00
 Coeff:      0.442D-04 0.674D-02-0.886D-02-0.615D-01-0.508D-01 0.356D+00
 Coeff:      0.759D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.65D-03 DE=-4.15D-07 OVMax= 1.58D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.06D-06    CP:  9.78D-01  1.08D+00  1.34D+00  1.06D+00  9.68D-01
                    CP:  1.33D+00  1.02D+00
 E= -2747.22707681856     Delta-E=       -0.000000152537 Rises=F Damp=F
 DIIS: error= 9.45D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.22707681856     IErMin= 8 ErrMin= 9.45D-06
 ErrMax= 9.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-08 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-04 0.423D-02-0.151D-02-0.258D-01-0.358D-01 0.268D-01
 Coeff-Com:  0.288D+00 0.744D+00
 Coeff:     -0.425D-04 0.423D-02-0.151D-02-0.258D-01-0.358D-01 0.268D-01
 Coeff:      0.288D+00 0.744D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.31D-06 MaxDP=8.10D-04 DE=-1.53D-07 OVMax= 1.17D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.21D-06    CP:  9.78D-01  1.08D+00  1.34D+00  1.05D+00  9.86D-01
                    CP:  1.37D+00  1.17D+00  8.46D-01
 E= -2747.22707689863     Delta-E=       -0.000000080066 Rises=F Damp=F
 DIIS: error= 8.50D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.22707689863     IErMin= 9 ErrMin= 8.50D-06
 ErrMax= 8.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 7.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.314D-04-0.469D-03 0.231D-02 0.985D-02 0.140D-02-0.101D+00
 Coeff-Com: -0.137D+00 0.299D+00 0.926D+00
 Coeff:     -0.314D-04-0.469D-03 0.231D-02 0.985D-02 0.140D-02-0.101D+00
 Coeff:     -0.137D+00 0.299D+00 0.926D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=3.97D-06 MaxDP=3.81D-04 DE=-8.01D-08 OVMax= 1.55D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  9.78D-01  1.08D+00  1.34D+00  1.06D+00  9.78D-01
                    CP:  1.41D+00  1.25D+00  1.37D+00  1.50D+00
 E= -2747.22707698784     Delta-E=       -0.000000089217 Rises=F Damp=F
 DIIS: error= 7.62D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.22707698784     IErMin=10 ErrMin= 7.62D-06
 ErrMax= 7.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-08 BMatP= 5.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.403D-04-0.561D-02 0.279D-02 0.361D-01 0.442D-01-0.823D-01
 Coeff-Com: -0.430D+00-0.780D+00 0.388D+00 0.183D+01
 Coeff:      0.403D-04-0.561D-02 0.279D-02 0.361D-01 0.442D-01-0.823D-01
 Coeff:     -0.430D+00-0.780D+00 0.388D+00 0.183D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=8.53D-06 MaxDP=8.49D-04 DE=-8.92D-08 OVMax= 3.99D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  9.78D-01  1.07D+00  1.34D+00  1.07D+00  9.72D-01
                    CP:  1.46D+00  1.50D+00  2.02D+00  3.00D+00  2.51D+00
 E= -2747.22707716351     Delta-E=       -0.000000175670 Rises=F Damp=F
 DIIS: error= 4.89D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.22707716351     IErMin=11 ErrMin= 4.89D-06
 ErrMax= 4.89D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 3.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04-0.153D-02-0.949D-03 0.327D-02 0.155D-01 0.590D-01
 Coeff-Com: -0.256D-01-0.591D+00-0.627D+00 0.637D+00 0.153D+01
 Coeff:      0.400D-04-0.153D-02-0.949D-03 0.327D-02 0.155D-01 0.590D-01
 Coeff:     -0.256D-01-0.591D+00-0.627D+00 0.637D+00 0.153D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=9.30D-06 MaxDP=9.80D-04 DE=-1.76D-07 OVMax= 4.69D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.91D-06    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.62D-01
                    CP:  1.52D+00  1.74D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.22707727530     Delta-E=       -0.000000111789 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.22707727530     IErMin=12 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-09 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-06 0.179D-02-0.146D-02-0.138D-01-0.105D-01 0.603D-01
 Coeff-Com:  0.190D+00 0.801D-01-0.376D+00-0.615D+00 0.674D+00 0.101D+01
 Coeff:     -0.190D-06 0.179D-02-0.146D-02-0.138D-01-0.105D-01 0.603D-01
 Coeff:      0.190D+00 0.801D-01-0.376D+00-0.615D+00 0.674D+00 0.101D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.04D-06 MaxDP=6.12D-04 DE=-1.12D-07 OVMax= 2.26D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.61D-01
                    CP:  1.53D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00
 E= -2747.22707729391     Delta-E=       -0.000000018607 Rises=F Damp=F
 DIIS: error= 5.34D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.22707729391     IErMin=13 ErrMin= 5.34D-07
 ErrMax= 5.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-10 BMatP= 5.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-05 0.696D-03-0.281D-03-0.430D-02-0.475D-02 0.407D-02
 Coeff-Com:  0.516D-01 0.946D-01 0.182D-01-0.255D+00-0.421D-01 0.233D+00
 Coeff-Com:  0.904D+00
 Coeff:     -0.636D-05 0.696D-03-0.281D-03-0.430D-02-0.475D-02 0.407D-02
 Coeff:      0.516D-01 0.946D-01 0.182D-01-0.255D+00-0.421D-01 0.233D+00
 Coeff:      0.904D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=1.60D-04 DE=-1.86D-08 OVMax= 3.50D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.18D-07    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.61D-01
                    CP:  1.53D+00  1.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.78D+00  1.21D+00
 E= -2747.22707729490     Delta-E=       -0.000000000987 Rises=F Damp=F
 DIIS: error= 4.37D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.22707729490     IErMin=14 ErrMin= 4.37D-07
 ErrMax= 4.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 6.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-05-0.185D-03 0.231D-03 0.178D-02 0.102D-02-0.130D-01
 Coeff-Com: -0.258D-01 0.919D-02 0.102D+00 0.462D-01-0.162D+00-0.155D+00
 Coeff-Com:  0.303D+00 0.894D+00
 Coeff:     -0.174D-05-0.185D-03 0.231D-03 0.178D-02 0.102D-02-0.130D-01
 Coeff:     -0.258D-01 0.919D-02 0.102D+00 0.462D-01-0.162D+00-0.155D+00
 Coeff:      0.303D+00 0.894D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.33D-07 MaxDP=7.27D-05 DE=-9.87D-10 OVMax= 1.37D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.70D-07    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.62D-01
                    CP:  1.53D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.81D+00  1.28D+00  1.41D+00
 E= -2747.22707729538     Delta-E=       -0.000000000489 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.22707729538     IErMin=15 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 2.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.272D-03 0.159D-03 0.193D-02 0.175D-02-0.547D-02
 Coeff-Com: -0.235D-01-0.271D-01 0.361D-01 0.831D-01-0.410D-01-0.120D+00
 Coeff-Com: -0.151D+00 0.303D+00 0.943D+00
 Coeff:      0.130D-05-0.272D-03 0.159D-03 0.193D-02 0.175D-02-0.547D-02
 Coeff:     -0.235D-01-0.271D-01 0.361D-01 0.831D-01-0.410D-01-0.120D+00
 Coeff:     -0.151D+00 0.303D+00 0.943D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.88D-07 MaxDP=4.53D-05 DE=-4.89D-10 OVMax= 1.06D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.40D-08    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.62D-01
                    CP:  1.53D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00  1.32D+00  1.78D+00  1.61D+00
 E= -2747.22707729571     Delta-E=       -0.000000000329 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.22707729571     IErMin=16 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-11 BMatP= 1.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D-06 0.350D-04-0.815D-04-0.464D-03-0.267D-03 0.510D-02
 Coeff-Com:  0.724D-02-0.109D-01-0.386D-01-0.599D-02 0.678D-01 0.503D-01
 Coeff-Com: -0.168D+00-0.351D+00 0.181D+00 0.126D+01
 Coeff:      0.963D-06 0.350D-04-0.815D-04-0.464D-03-0.267D-03 0.510D-02
 Coeff:      0.724D-02-0.109D-01-0.386D-01-0.599D-02 0.678D-01 0.503D-01
 Coeff:     -0.168D+00-0.351D+00 0.181D+00 0.126D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.79D-07 MaxDP=2.75D-05 DE=-3.29D-10 OVMax= 1.25D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.25D-08    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.62D-01
                    CP:  1.53D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.37D+00  2.22D+00  2.21D+00
                    CP:  2.18D+00
 E= -2747.22707729597     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 3.16D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.22707729597     IErMin=17 ErrMin= 3.16D-07
 ErrMax= 3.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-11 BMatP= 9.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-05 0.371D-03-0.219D-03-0.267D-02-0.244D-02 0.858D-02
 Coeff-Com:  0.320D-01 0.348D-01-0.588D-01-0.106D+00 0.626D-01 0.170D+00
 Coeff-Com:  0.172D+00-0.454D+00-0.124D+01 0.274D+00 0.211D+01
 Coeff:     -0.141D-05 0.371D-03-0.219D-03-0.267D-02-0.244D-02 0.858D-02
 Coeff:      0.320D-01 0.348D-01-0.588D-01-0.106D+00 0.626D-01 0.170D+00
 Coeff:      0.172D+00-0.454D+00-0.124D+01 0.274D+00 0.211D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.90D-07 MaxDP=5.68D-05 DE=-2.53D-10 OVMax= 2.74D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.10D-07    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.61D-01
                    CP:  1.53D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.86D+00  1.46D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.22707729639     Delta-E=       -0.000000000420 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.22707729639     IErMin=18 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-11 BMatP= 6.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.592D-06-0.499D-04 0.780D-04 0.509D-03 0.447D-03-0.452D-02
 Coeff-Com: -0.749D-02 0.706D-02 0.320D-01 0.116D-01-0.571D-01-0.469D-01
 Coeff-Com:  0.120D+00 0.287D+00-0.809D-01-0.920D+00-0.165D+00 0.182D+01
 Coeff:     -0.592D-06-0.499D-04 0.780D-04 0.509D-03 0.447D-03-0.452D-02
 Coeff:     -0.749D-02 0.706D-02 0.320D-01 0.116D-01-0.571D-01-0.469D-01
 Coeff:      0.120D+00 0.287D+00-0.809D-01-0.920D+00-0.165D+00 0.182D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=5.37D-07 MaxDP=4.98D-05 DE=-4.20D-10 OVMax= 2.65D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.97D-07    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.61D-01
                    CP:  1.53D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.54D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00
 E= -2747.22707729671     Delta-E=       -0.000000000321 Rises=F Damp=F
 DIIS: error= 8.67D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.22707729671     IErMin=19 ErrMin= 8.67D-08
 ErrMax= 8.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-12 BMatP= 2.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-06-0.151D-03 0.106D-03 0.114D-02 0.107D-02-0.512D-02
 Coeff-Com: -0.147D-01-0.910D-02 0.351D-01 0.425D-01-0.472D-01-0.813D-01
 Coeff-Com: -0.841D-02 0.290D+00 0.403D+00-0.512D+00-0.841D+00 0.838D+00
 Coeff-Com:  0.908D+00
 Coeff:      0.152D-06-0.151D-03 0.106D-03 0.114D-02 0.107D-02-0.512D-02
 Coeff:     -0.147D-01-0.910D-02 0.351D-01 0.425D-01-0.472D-01-0.813D-01
 Coeff:     -0.841D-02 0.290D+00 0.403D+00-0.512D+00-0.841D+00 0.838D+00
 Coeff:      0.908D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=2.12D-05 DE=-3.21D-10 OVMax= 1.12D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.69D-08    CP:  9.78D-01  1.07D+00  1.34D+00  1.08D+00  9.60D-01
                    CP:  1.53D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.57D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.39D+00
 E= -2747.22707729671     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 3.87D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.22707729671     IErMin=20 ErrMin= 3.87D-08
 ErrMax= 3.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-12 BMatP= 9.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.220D-06-0.215D-04 0.171D-05 0.136D-03 0.150D-03 0.286D-04
 Coeff-Com: -0.131D-02-0.369D-02-0.832D-03 0.616D-02 0.459D-02-0.512D-02
 Coeff-Com: -0.337D-01-0.894D-02 0.106D+00 0.129D+00-0.129D+00-0.313D+00
 Coeff-Com:  0.178D+00 0.107D+01
 Coeff:      0.220D-06-0.215D-04 0.171D-05 0.136D-03 0.150D-03 0.286D-04
 Coeff:     -0.131D-02-0.369D-02-0.832D-03 0.616D-02 0.459D-02-0.512D-02
 Coeff:     -0.337D-01-0.894D-02 0.106D+00 0.129D+00-0.129D+00-0.313D+00
 Coeff:      0.178D+00 0.107D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=7.75D-08 MaxDP=6.75D-06 DE= 1.82D-12 OVMax= 3.66D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.22707729696     Delta-E=       -0.000000000256 Rises=F Damp=F
 DIIS: error= 2.41D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.22707729696     IErMin=20 ErrMin= 2.41D-08
 ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-13 BMatP= 1.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-04-0.248D-04-0.257D-03-0.239D-03 0.114D-02 0.334D-02
 Coeff-Com:  0.174D-02-0.729D-02-0.991D-02 0.108D-01 0.178D-01 0.256D-02
 Coeff-Com: -0.635D-01-0.924D-01 0.109D+00 0.191D+00-0.180D+00-0.204D+00
 Coeff-Com: -0.387D-02 0.122D+01
 Coeff:      0.339D-04-0.248D-04-0.257D-03-0.239D-03 0.114D-02 0.334D-02
 Coeff:      0.174D-02-0.729D-02-0.991D-02 0.108D-01 0.178D-01 0.256D-02
 Coeff:     -0.635D-01-0.924D-01 0.109D+00 0.191D+00-0.180D+00-0.204D+00
 Coeff:     -0.387D-02 0.122D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=7.57D-06 DE=-2.56D-10 OVMax= 9.94D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.19D-08    CP:  1.00D+00
 E= -2747.22707729694     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.92D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.22707729696     IErMin=20 ErrMin= 1.92D-08
 ErrMax= 1.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-13 BMatP= 6.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.349D-05 0.472D-05-0.738D-05-0.142D-03-0.964D-04 0.539D-03
 Coeff-Com:  0.150D-02-0.455D-03-0.257D-02-0.114D-02 0.884D-02 0.933D-02
 Coeff-Com: -0.197D-01-0.447D-01 0.198D-01 0.100D+00-0.417D-01-0.314D+00
 Coeff-Com: -0.131D-01 0.130D+01
 Coeff:      0.349D-05 0.472D-05-0.738D-05-0.142D-03-0.964D-04 0.539D-03
 Coeff:      0.150D-02-0.455D-03-0.257D-02-0.114D-02 0.884D-02 0.933D-02
 Coeff:     -0.197D-01-0.447D-01 0.198D-01 0.100D+00-0.417D-01-0.314D+00
 Coeff:     -0.131D-01 0.130D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=7.44D-07 DE= 2.46D-11 OVMax= 8.18D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.92D-09    CP:  1.00D+00  1.25D+00
 E= -2747.22707729683     Delta-E=        0.000000000106 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.22707729696     IErMin=20 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 3.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-05-0.325D-05-0.876D-04-0.153D-03 0.361D-03 0.803D-03
 Coeff-Com:  0.407D-03-0.204D-02-0.155D-02 0.384D-02 0.137D-01 0.653D-02
 Coeff-Com: -0.407D-01-0.390D-01 0.904D-01 0.628D-01-0.109D+00-0.608D+00
 Coeff-Com:  0.408D+00 0.121D+01
 Coeff:     -0.225D-05-0.325D-05-0.876D-04-0.153D-03 0.361D-03 0.803D-03
 Coeff:      0.407D-03-0.204D-02-0.155D-02 0.384D-02 0.137D-01 0.653D-02
 Coeff:     -0.407D-01-0.390D-01 0.904D-01 0.628D-01-0.109D+00-0.608D+00
 Coeff:      0.408D+00 0.121D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=3.40D-06 DE= 1.06D-10 OVMax= 8.97D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.19D-09    CP:  1.00D+00  1.29D+00  2.44D+00
 E= -2747.22707729687     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.22707729696     IErMin=20 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-13 BMatP= 2.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-05 0.434D-04-0.299D-04-0.224D-03-0.851D-03 0.586D-03
 Coeff-Com:  0.116D-02 0.411D-03-0.576D-02-0.494D-02 0.120D-01 0.306D-01
 Coeff-Com: -0.145D-01-0.654D-01 0.300D-01 0.199D+00 0.394D-01-0.976D+00
 Coeff-Com: -0.143D-01 0.177D+01
 Coeff:      0.518D-05 0.434D-04-0.299D-04-0.224D-03-0.851D-03 0.586D-03
 Coeff:      0.116D-02 0.411D-03-0.576D-02-0.494D-02 0.120D-01 0.306D-01
 Coeff:     -0.145D-01-0.654D-01 0.300D-01 0.199D+00 0.394D-01-0.976D+00
 Coeff:     -0.143D-01 0.177D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.77D-06 DE=-4.09D-11 OVMax= 1.19D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.46D-09    CP:  1.00D+00  1.28D+00  3.00D+00  2.05D+00
 E= -2747.22707729697     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 7.08D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.22707729697     IErMin=20 ErrMin= 7.08D-09
 ErrMax= 7.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-14 BMatP= 1.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.778D-04 0.118D-03-0.174D-03-0.804D-03-0.397D-04 0.147D-02
 Coeff-Com:  0.810D-03-0.492D-02-0.986D-02 0.333D-02 0.405D-01 0.132D-01
 Coeff-Com: -0.875D-01-0.206D-01 0.151D+00 0.376D+00-0.592D+00-0.705D+00
 Coeff-Com:  0.528D+00 0.131D+01
 Coeff:      0.778D-04 0.118D-03-0.174D-03-0.804D-03-0.397D-04 0.147D-02
 Coeff:      0.810D-03-0.492D-02-0.986D-02 0.333D-02 0.405D-01 0.132D-01
 Coeff:     -0.875D-01-0.206D-01 0.151D+00 0.376D+00-0.592D+00-0.705D+00
 Coeff:      0.528D+00 0.131D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=8.59D-09 MaxDP=7.27D-07 DE=-9.82D-11 OVMax= 9.34D-07

 Error on total polarization charges =  0.01555
 SCF Done:  E(UBHandHLYP) =  -2747.22707730     A.U. after   25 cycles
            NFock= 25  Conv=0.86D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739674313844D+03 PE=-9.634535294637D+03 EE= 2.583446298526D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul  6 10:37:44 2021, MaxMem=  4294967296 cpu:      4518.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17642343D+03


 **** Warning!!: The largest beta MO coefficient is  0.17621185D+03

 Leave Link  801 at Tue Jul  6 10:37:44 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 10:37:47 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 10:37:47 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 10:43:06 2021, MaxMem=  4294967296 cpu:      4429.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.24D+02 2.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 6.52D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-01 8.21D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-03 5.74D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.58D-05 4.93D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-07 3.80D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-09 3.24D-06.
     35 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-11 2.61D-07.
      6 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.54D-13 2.29D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.06D-15 5.01D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 7.91D-16 2.34D-09.
      2 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-15 2.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   637 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      162.38 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 11:05:22 2021, MaxMem=  4294967296 cpu:     18853.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Tue Jul  6 11:05:38 2021, MaxMem=  4294967296 cpu:       221.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 11:05:38 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 11:09:29 2021, MaxMem=  4294967296 cpu:      3278.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.28934129D-01-1.63979828D+00-5.90193609D+00
 Polarizability= 1.83253067D+02 4.73613210D+00 1.59926572D+02
                 2.71346637D+00 1.25736791D+01 1.43958741D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.008872860   -0.038953623   -0.026379734
      2        6          -0.011715502    0.086699478    0.071935813
      3        6           0.002111684    0.025455897   -0.022956475
      4        1           0.001116007   -0.003318866    0.000516724
      5        1          -0.041887980   -0.006859863   -0.017413739
      6        1           0.014524397   -0.013028574    0.006130733
      7        7           0.023725831   -0.032791137   -0.046166523
      8        1          -0.014356472   -0.023356953    0.035700098
      9        1           0.007299519   -0.000177041   -0.002253350
     10        1           0.006520009   -0.001149252   -0.008581466
     11        8          -0.005007049    0.005577779    0.002529895
     12        1           0.001322260   -0.001263290   -0.000532774
     13        8           0.007932464    0.005408860    0.003833112
     14       29           0.001348502   -0.000783675    0.007307083
     15       17          -0.000643215   -0.000844260   -0.001140943
     16        6           0.041965821    0.067050102   -0.003654107
     17        6          -0.114663968    0.054670492    0.132420725
     18        6           0.097799127   -0.040802909   -0.072615839
     19        1          -0.004943455    0.038570624    0.013858278
     20        1           0.041454839   -0.064312037   -0.121984903
     21        1          -0.000684363   -0.006981335   -0.004644230
     22        7          -0.011432293   -0.009767310    0.009836260
     23        1          -0.046960151   -0.021810757    0.042388392
     24        1           0.005799688    0.000574121    0.001011776
     25        1          -0.001475689    0.000184418   -0.001939995
     26        8           0.008466765   -0.005981865    0.006075395
     27        1          -0.000957973   -0.003471162   -0.001903952
     28        8          -0.015531663   -0.008537863   -0.001376253
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.132420725 RMS     0.036073994
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 11:09:30 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.122339098 RMS     0.017586507
 Search for a local minimum.
 Step number   2 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17587D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.32D-02 DEPred=-7.37D-02 R= 9.94D-01
 TightC=F SS=  1.41D+00  RLast= 4.64D-01 DXNew= 5.0454D-01 1.3922D+00
 Trust test= 9.94D-01 RLast= 4.64D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.603 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.07784306 RMS(Int)=  0.02213345
 Iteration  2 RMS(Cart)=  0.02003287 RMS(Int)=  0.00317411
 Iteration  3 RMS(Cart)=  0.00112063 RMS(Int)=  0.00299069
 Iteration  4 RMS(Cart)=  0.00001564 RMS(Int)=  0.00299067
 Iteration  5 RMS(Cart)=  0.00000017 RMS(Int)=  0.00299067
 ITry= 1 IFail=0 DXMaxC= 4.58D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84528  -0.01677  -0.03994   0.00000  -0.03997   2.80531
    R2        2.46160   0.00209   0.00312   0.00000   0.00312   2.46472
    R3        2.30950   0.00881   0.00813   0.00000   0.00819   2.31769
    R4        2.93297   0.03348   0.01303   0.00000   0.01303   2.94601
    R5        2.79184   0.03220   0.02087   0.00000   0.02094   2.81277
    R6        2.13670  -0.01178  -0.00787   0.00000  -0.00787   2.12883
    R7        2.04862  -0.00055  -0.00051   0.00000  -0.00051   2.04811
    R8        2.05138  -0.00513  -0.00077   0.00000  -0.00077   2.05061
    R9        2.04864  -0.00115  -0.00361   0.00000  -0.00361   2.04503
   R10        1.90858   0.00388   0.00327   0.00000   0.00327   1.91185
   R11        1.91076  -0.00108  -0.00231   0.00000  -0.00231   1.90845
   R12        3.89051   0.00322   0.01074   0.00000   0.01056   3.90107
   R13        1.81333  -0.00053  -0.00043   0.00000  -0.00043   1.81289
   R14        3.78412   0.00011   0.00902   0.00000   0.00914   3.79326
   R15        4.62601  -0.00097   0.00209   0.00000   0.00209   4.62810
   R16        3.85671  -0.00089  -0.02532   0.00000  -0.02539   3.83132
   R17        3.83628  -0.00402  -0.00434   0.00000  -0.00317   3.83311
   R18        2.85595  -0.00615   0.01693   0.00000   0.01612   2.87206
   R19        2.45641   0.01042   0.00208   0.00000   0.00208   2.45849
   R20        2.30664   0.01301  -0.00403   0.00000  -0.00368   2.30297
   R21        2.59935   0.10531   0.13540   0.00000   0.13487   2.73422
   R22        2.49657   0.12234   0.42282   0.00000   0.43067   2.92723
   R23        2.79041   0.00079   0.01605   0.00000   0.01509   2.80549
   R24        2.07606   0.03146  -0.08125   0.00000  -0.08125   1.99481
   R25        2.05224  -0.00487   0.00422   0.00000   0.00422   2.05646
   R26        2.02012   0.02116  -0.06401   0.00000  -0.07508   1.94504
   R27        2.04625   0.00109  -0.00264   0.00000  -0.00264   2.04361
   R28        1.91114   0.00117   0.00029   0.00000   0.00029   1.91143
   R29        1.90824   0.00199   0.00155   0.00000   0.00155   1.90979
   R30        1.82142  -0.00120   0.00014   0.00000   0.00014   1.82156
    A1        2.09527  -0.00087   0.00296   0.00000   0.00307   2.09834
    A2        2.12077   0.00069  -0.00484   0.00000  -0.00528   2.11549
    A3        2.06688   0.00026   0.00235   0.00000   0.00245   2.06933
    A4        2.06747   0.01121   0.07698   0.00000   0.07841   2.14588
    A5        1.89464   0.00289   0.02816   0.00000   0.02819   1.92283
    A6        1.44754  -0.00598  -0.03961   0.00000  -0.04217   1.40537
    A7        2.19666  -0.00173  -0.06235   0.00000  -0.06842   2.12825
    A8        1.48850   0.00343   0.02181   0.00000   0.03101   1.51950
    A9        1.30854   0.02411   0.07744   0.00000   0.08254   1.39108
   A10        1.94346   0.00315  -0.00224   0.00000  -0.00512   1.93833
   A11        1.62253   0.07040   0.12623   0.00000   0.12879   1.75132
   A12        2.20780  -0.03734  -0.08801   0.00000  -0.08786   2.11994
   A13        1.88345  -0.01984  -0.03273   0.00000  -0.03463   1.84882
   A14        1.88462   0.01132   0.03400   0.00000   0.03087   1.91549
   A15        1.88314  -0.02363  -0.02624   0.00000  -0.02069   1.86245
   A16        1.92200   0.00751   0.01676   0.00000   0.01622   1.93823
   A17        1.92254   0.00310   0.00001   0.00000   0.00053   1.92307
   A18        1.94412  -0.00711  -0.02261   0.00000  -0.02266   1.92146
   A19        1.85366  -0.00306  -0.00517   0.00000  -0.00517   1.84849
   A20        1.99126  -0.00203  -0.00209   0.00000  -0.00079   1.99047
   A21        1.82510   0.00164   0.01364   0.00000   0.01246   1.83756
   A22        1.99137  -0.00105  -0.00067   0.00000  -0.00067   1.99071
   A23        2.02869   0.00328  -0.00023   0.00000  -0.00070   2.02799
   A24        1.41780   0.00203   0.00498   0.00000   0.00504   1.42284
   A25        1.71925  -0.00263  -0.01019   0.00000  -0.01031   1.70894
   A26        1.77969  -0.00042   0.00038   0.00000   0.00044   1.78013
   A27        2.79096   0.00385   0.02506   0.00000   0.02501   2.81597
   A28        1.73879   0.00363   0.00697   0.00000   0.00667   1.74546
   A29        2.85021  -0.00509  -0.02125   0.00000  -0.02085   2.82937
   A30        1.58312  -0.00159  -0.00088   0.00000  -0.00024   1.58288
   A31        1.67748   0.00123   0.01352   0.00000   0.01347   1.69095
   A32        1.76246  -0.00109  -0.01507   0.00000  -0.01482   1.74763
   A33        1.41048  -0.00057  -0.00496   0.00000  -0.00488   1.40560
   A34        2.00530   0.00112   0.00838   0.00000   0.00834   2.01363
   A35        2.13360  -0.00260  -0.00893   0.00000  -0.01219   2.12141
   A36        2.14279   0.00110  -0.00202   0.00000  -0.00222   2.14057
   A37        2.48997   0.00271   0.08676   0.00000   0.07401   2.56398
   A38        2.30642   0.02372   0.17964   0.00000   0.17970   2.48612
   A39        1.86328  -0.00064  -0.02363   0.00000  -0.02161   1.84166
   A40        1.31449  -0.00378   0.08893   0.00000   0.08811   1.40260
   A41        1.92967  -0.00219  -0.06335   0.00000  -0.05275   1.87692
   A42        1.57446   0.01826  -0.05261   0.00000  -0.05682   1.51764
   A43        1.63839   0.00968  -0.06981   0.00000  -0.07370   1.56469
   A44        0.99194   0.02762   0.08994   0.00000   0.09268   1.08461
   A45        1.99468  -0.01714   0.01962   0.00000   0.01804   2.01272
   A46        2.42306  -0.03248  -0.12282   0.00000  -0.13146   2.29160
   A47        1.94105   0.01991   0.06752   0.00000   0.06141   2.00245
   A48        1.85606  -0.01666  -0.09112   0.00000  -0.07824   1.77782
   A49        1.91427   0.01124   0.04606   0.00000   0.03916   1.95343
   A50        1.90523  -0.00189   0.00671   0.00000   0.00240   1.90763
   A51        1.95480   0.00165   0.00978   0.00000   0.00750   1.96230
   A52        1.80376   0.00086   0.00002   0.00000   0.00042   1.80418
   A53        2.00045  -0.00025  -0.00402   0.00000  -0.00297   1.99748
   A54        1.92488  -0.00261  -0.00549   0.00000  -0.00506   1.91982
   A55        1.91808  -0.00045  -0.00249   0.00000  -0.00161   1.91647
   A56        1.85536   0.00063   0.00163   0.00000   0.00122   1.85658
   A57        1.93960  -0.00117   0.00002   0.00000   0.00002   1.93963
   A58        2.00211   0.00023   0.00832   0.00000   0.00799   2.01010
    D1        0.37288  -0.01146  -0.03089   0.00000  -0.03495   0.33793
    D2        3.02968   0.00973   0.01884   0.00000   0.02164   3.05132
    D3        1.78161  -0.01330  -0.04270   0.00000  -0.04386   1.73774
    D4       -2.79387  -0.00766  -0.01201   0.00000  -0.01704  -2.81091
    D5       -0.13707   0.01352   0.03772   0.00000   0.03955  -0.09752
    D6       -1.38515  -0.00950  -0.02382   0.00000  -0.02595  -1.41110
    D7       -0.01973   0.00328   0.01544   0.00000   0.01503  -0.00470
    D8       -3.13693  -0.00041  -0.00272   0.00000  -0.00231  -3.13924
    D9        0.00740  -0.00978  -0.02907   0.00000  -0.03016  -0.02276
   D10        3.12423  -0.00606  -0.01048   0.00000  -0.01253   3.11170
   D11       -3.04701   0.01715   0.13789   0.00000   0.13767  -2.90934
   D12        1.30681   0.00743   0.12019   0.00000   0.11806   1.42487
   D13       -0.69863  -0.00586   0.07907   0.00000   0.08105  -0.61757
   D14        0.67113  -0.01046   0.03668   0.00000   0.03834   0.70947
   D15       -1.25824  -0.02018   0.01897   0.00000   0.01874  -1.23950
   D16        3.01951  -0.03346  -0.02214   0.00000  -0.01827   3.00124
   D17        1.85147   0.02418   0.18516   0.00000   0.18341   2.03489
   D18       -0.07789   0.01446   0.16745   0.00000   0.16380   0.08591
   D19       -2.08333   0.00117   0.12634   0.00000   0.12680  -1.95653
   D20        2.41659  -0.01261  -0.03583   0.00000  -0.03585   2.38074
   D21       -1.82778  -0.01002  -0.03218   0.00000  -0.03210  -1.85988
   D22        0.18924  -0.01034  -0.02889   0.00000  -0.02992   0.15932
   D23       -1.25501   0.01525   0.07514   0.00000   0.07103  -1.18398
   D24        0.78380   0.01784   0.07880   0.00000   0.07479   0.85859
   D25        2.80082   0.01752   0.08209   0.00000   0.07696   2.87779
   D26       -2.52210  -0.01049  -0.05939   0.00000  -0.05710  -2.57920
   D27       -0.48329  -0.00789  -0.05574   0.00000  -0.05335  -0.53664
   D28        1.53373  -0.00822  -0.05245   0.00000  -0.05117   1.48256
   D29       -0.15441   0.00597   0.01726   0.00000   0.01699  -0.13742
   D30       -1.87375   0.00165   0.00813   0.00000   0.00822  -1.86553
   D31        2.69639   0.00107  -0.00358   0.00000  -0.00340   2.69300
   D32        1.02085   0.00198  -0.00262   0.00000  -0.00253   1.01832
   D33       -2.34378   0.00329   0.01497   0.00000   0.01432  -2.32946
   D34        2.22007  -0.00103   0.00584   0.00000   0.00555   2.22562
   D35        0.50703  -0.00161  -0.00587   0.00000  -0.00607   0.50096
   D36       -1.16852  -0.00070  -0.00490   0.00000  -0.00520  -1.17372
   D37        1.92176   0.00697   0.01380   0.00000   0.01321   1.93497
   D38        0.20242   0.00266   0.00467   0.00000   0.00444   0.20686
   D39       -1.51062   0.00208  -0.00705   0.00000  -0.00718  -1.51780
   D40        3.09702   0.00299  -0.00608   0.00000  -0.00631   3.09071
   D41        0.08539   0.00324   0.00812   0.00000   0.00843   0.09382
   D42        1.78217   0.00037  -0.00250   0.00000  -0.00222   1.77995
   D43       -1.70340   0.00083   0.00209   0.00000   0.00231  -1.70108
   D44       -2.73364  -0.00084  -0.01762   0.00000  -0.01702  -2.75066
   D45       -2.52690  -0.00169   0.00382   0.00000   0.00349  -2.52341
   D46        1.68458   0.00007   0.00551   0.00000   0.00555   1.69013
   D47       -0.32639  -0.00110   0.00546   0.00000   0.00525  -0.32114
   D48       -0.79082   0.00017   0.00666   0.00000   0.00656  -0.78427
   D49       -2.86252   0.00194   0.00835   0.00000   0.00861  -2.85391
   D50        1.40969   0.00077   0.00830   0.00000   0.00831   1.41800
   D51        2.00982   0.00079   0.01112   0.00000   0.01092   2.02074
   D52       -0.06188   0.00256   0.01281   0.00000   0.01297  -0.04891
   D53       -2.07285   0.00139   0.01276   0.00000   0.01267  -2.06018
   D54        0.26134   0.00212   0.02875   0.00000   0.02840   0.28974
   D55       -1.81036   0.00389   0.03044   0.00000   0.03046  -1.77990
   D56        2.46185   0.00272   0.03039   0.00000   0.03016   2.49201
   D57        1.63261   0.00109   0.01280   0.00000   0.01270   1.64531
   D58        2.78094  -0.00196  -0.00389   0.00000  -0.00387   2.77707
   D59       -1.75785   0.00137   0.00233   0.00000   0.00220  -1.75565
   D60       -0.10847   0.00270   0.01753   0.00000   0.01741  -0.09106
   D61        0.19910  -0.00581  -0.00762   0.00000  -0.01335   0.18575
   D62        1.42307  -0.02935   0.01407   0.00000   0.02250   1.44557
   D63       -2.91280   0.00076   0.00702   0.00000   0.00438  -2.90842
   D64        1.42580   0.01961  -0.03793   0.00000  -0.03670   1.38910
   D65       -2.88518   0.00140   0.06367   0.00000   0.05798  -2.82720
   D66       -1.66120  -0.02215   0.08536   0.00000   0.09382  -1.56737
   D67        0.28611   0.00796   0.07831   0.00000   0.07570   0.36182
   D68       -1.65847   0.02682   0.03336   0.00000   0.03463  -1.62384
   D69       -3.08720   0.00694   0.04718   0.00000   0.04755  -3.03965
   D70       -0.00327  -0.00044  -0.02462   0.00000  -0.02500  -0.02826
   D71       -0.07618  -0.00705  -0.06262   0.00000  -0.06125  -0.13743
   D72        3.12725   0.00074   0.01418   0.00000   0.01501  -3.14093
   D73       -2.93585   0.02686   0.29604   0.00000   0.29222  -2.64363
   D74        0.08426   0.01208   0.10291   0.00000   0.10202   0.18628
   D75        0.17537   0.02016   0.28148   0.00000   0.27467   0.45004
   D76       -3.08770   0.00538   0.08834   0.00000   0.08447  -3.00323
   D77        2.20251   0.00882   0.26591   0.00000   0.26543   2.46794
   D78       -1.06056  -0.00596   0.07278   0.00000   0.07522  -0.98534
   D79       -0.34288  -0.00573  -0.05774   0.00000  -0.05691  -0.39979
   D80        1.65567  -0.00529  -0.05529   0.00000  -0.05508   1.60059
   D81       -2.58759  -0.00634  -0.05806   0.00000  -0.05754  -2.64513
   D82        2.81794  -0.00156  -0.05027   0.00000  -0.04899   2.76895
   D83       -1.46669  -0.00112  -0.04781   0.00000  -0.04717  -1.51386
   D84        0.57324  -0.00217  -0.05058   0.00000  -0.04962   0.52361
   D85        2.03576   0.02555   0.09907   0.00000   0.09855   2.13431
   D86       -2.24887   0.02599   0.10152   0.00000   0.10037  -2.14850
   D87       -0.20895   0.02495   0.09876   0.00000   0.09791  -0.11103
   D88        1.07271  -0.01425   0.03694   0.00000   0.03744   1.11015
   D89        3.07126  -0.01381   0.03940   0.00000   0.03926   3.11052
   D90       -1.17200  -0.01486   0.03663   0.00000   0.03681  -1.13519
         Item               Value     Threshold  Converged?
 Maximum Force            0.122339     0.000450     NO 
 RMS     Force            0.017587     0.000300     NO 
 Maximum Displacement     0.457600     0.001800     NO 
 RMS     Displacement     0.082107     0.001200     NO 
 Predicted change in Energy=-1.157866D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 11:09:37 2021, MaxMem=  4294967296 cpu:       102.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.360794   -0.877051    0.791295
      2          6           0       -2.631534   -0.719501   -0.659787
      3          6           0       -4.069741   -0.739309   -1.261057
      4          1           0       -4.039574   -0.842325   -2.339540
      5          1           0       -4.375710    0.283749   -1.068041
      6          1           0       -4.843301   -1.377459   -0.854255
      7          7           0       -1.514928    0.016474   -1.313262
      8          1           0       -2.852825    0.329820   -0.314792
      9          1           0       -1.260687   -0.414845   -2.192396
     10          1           0       -1.803208    0.957503   -1.539708
     11          8           0       -3.260484   -1.406159    1.573425
     12          1           0       -4.068812   -1.660533    1.123715
     13          8           0       -1.293082   -0.523762    1.280583
     14         29           0        0.059555    0.231862    0.004383
     15         17           0       -0.210202    2.622193    0.464346
     16          6           0        2.669072   -0.288841    0.792757
     17          6           0        2.865736   -0.238968   -0.713471
     18          6           0        3.742921   -0.512685   -1.831105
     19          1           0        3.832653   -0.038698   -2.806573
     20          1           0        2.937681   -1.137879   -1.972940
     21          1           0        4.615418   -1.103324   -1.587400
     22          7           0        1.640769    0.403255   -1.252966
     23          1           0        2.805165   -1.284051   -0.577670
     24          1           0        1.776617    1.403123   -1.323037
     25          1           0        1.466157    0.072961   -2.191987
     26          8           0        3.734890   -0.566411    1.485236
     27          1           0        3.524342   -0.671735    2.419975
     28          8           0        1.560864   -0.212464    1.293968
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.484507   0.000000
     3  C    2.674252   1.558960   0.000000
     4  H    3.552695   2.195275   1.083812   0.000000
     5  H    2.977327   2.053127   1.085136   1.731398   0.000000
     6  H    3.020114   2.315737   1.082182   1.771558   1.738953
     7  N    2.437834   1.488455   2.664771   2.857380   2.883686
     8  H    1.709403   1.126528   1.875991   2.623338   1.699614
     9  H    3.213453   2.078684   2.977155   2.815422   3.384608
    10  H    3.018288   2.067058   2.844995   2.980008   2.700774
    11  O    1.304272   2.419568   3.022229   4.029415   3.328192
    12  H    1.908317   2.476325   2.556519   3.558716   2.945881
    13  O    1.226468   2.365334   3.770442   4.555216   3.958624
    14  Cu   2.776150   2.930559   4.426692   4.842593   4.563372
    15  Cl   4.120273   4.277084   5.401181   5.876117   5.016771
    16  C    5.064143   5.512874   7.059227   7.424525   7.308857
    17  C    5.476137   5.518494   6.975029   7.119792   7.268940
    18  C    6.653201   6.484477   7.836709   7.806049   8.193213
    19  H    7.211537   6.845283   8.082531   7.926909   8.396647
    20  H    5.981878   5.737209   7.054757   6.993128   7.505035
    21  H    7.374071   7.316153   8.698908   8.691531   9.112304
    22  N    4.672333   4.457019   5.823697   5.915945   6.020507
    23  H    5.359743   5.466549   6.930231   7.081650   7.366371
    24  H    5.175689   4.937331   6.226858   6.316913   6.258526
    25  H    4.944497   4.445977   5.672088   5.583243   5.952739
    26  O    6.142916   6.719816   8.275524   8.668756   8.545398
    27  H    6.109793   6.883460   8.439470   8.938395   8.688499
    28  O    4.009209   4.653004   6.205597   6.705521   6.408449
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.637555   0.000000
     8  H    2.677278   1.698557   0.000000
     9  H    3.943649   1.011707   2.571930   0.000000
    10  H    3.894106   1.009911   1.730925   1.613589   0.000000
    11  O    2.898234   3.661122   2.597147   4.377590   4.171588
    12  H    2.142972   3.908136   2.740334   4.520386   4.368169
    13  O    4.229703   2.658778   2.388853   3.474837   3.226208
    14  Cu   5.231173   2.064358   2.931454   2.643313   2.525996
    15  Cl   6.261113   3.413499   3.584060   4.169580   3.053701
    16  C    7.767464   4.694080   5.665753   4.936601   5.195676
    17  C    7.793923   4.428906   5.760590   4.386972   4.890117
    18  C    8.684773   5.309722   6.820036   5.017590   5.745077
    19  H    8.993108   5.552444   7.144256   5.144008   5.861765
    20  H    7.864638   4.646873   6.199480   4.265822   5.201379
    21  H    9.491049   6.237807   7.710258   5.947153   6.741516
    22  N    6.735954   3.179883   4.591073   3.157573   3.500055
    23  H    7.654036   4.571177   5.889527   4.460271   5.214133
    24  H    7.195464   3.571716   4.858011   3.644998   3.613954
    25  H    6.610787   3.108411   4.716295   2.770133   3.449149
    26  O    8.928403   5.977620   6.887766   6.205139   6.491774
    27  H    9.013105   6.309114   7.010728   6.651049   6.834931
    28  O    6.854590   4.038633   4.728935   4.489637   4.551430
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959342   0.000000
    13  O    2.176018   3.003587   0.000000
    14  Cu   4.020904   4.677337   2.007307   0.000000
    15  Cl   5.173191   5.802188   3.425771   2.449085   0.000000
    16  C    6.084200   6.884051   3.998978   2.775292   4.107577
    17  C    6.642499   7.313279   4.620944   2.934560   4.362899
    18  C    7.838164   8.430403   5.919802   4.182171   5.542900
    19  H    8.447895   8.972773   6.573681   4.712848   5.841569
    20  H    7.146043   7.678110   5.372327   3.750947   5.476100
    21  H    8.491900   9.114629   6.593299   5.007232   6.432398
    22  N    5.940097   6.519751   3.985688   2.027446   3.361390
    23  H    6.436942   7.091404   4.563636   3.189851   5.043508
    24  H    6.453987   7.038581   4.462597   2.466211   2.937400
    25  H    6.221516   6.680925   4.475290   2.613009   4.045351
    26  O    7.046149   7.888318   5.032316   4.042061   5.174279
    27  H    6.876764   7.766208   4.952542   4.319296   5.349884
    28  O    4.974777   5.815422   2.870904   2.028394   3.443868
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.519830   0.000000
    18  C    2.843925   1.446887   0.000000
    19  H    3.790998   2.314328   1.088234   0.000000
    20  H    2.905528   1.549026   1.029270   1.644420   0.000000
    21  H    3.180690   2.138282   1.081432   1.797924   1.721812
    22  N    2.391942   1.484604   2.364791   2.722751   2.139027
    23  H    1.699127   1.055608   1.745134   2.752207   1.409150
    24  H    2.852333   2.062574   2.791918   2.916678   2.868298
    25  H    3.238302   2.059643   2.378418   2.447547   1.918202
    26  O    1.300977   2.386831   3.316786   4.325236   3.594593
    27  H    1.877746   3.231026   4.259666   5.273764   4.456362
    28  O    1.218677   2.394411   3.823296   4.691019   3.663974
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.351143   0.000000
    23  H    2.080681   2.158435   0.000000
    24  H    3.796176   1.011484   2.972270   0.000000
    25  H    3.415701   1.010615   2.498088   1.618885   0.000000
    26  O    3.241095   3.580970   2.373811   3.949722   4.367827
    27  H    4.175616   4.265436   3.142931   4.622739   5.104986
    28  O    4.292577   2.621520   2.489902   3.083081   3.498902
                   26         27         28
    26  O    0.000000
    27  H    0.963929   0.000000
    28  O    2.210940   2.309560   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.14D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.457063    0.903396   -0.553574
      2          6           0        2.694180   -0.548823   -0.750033
      3          6           0        4.121018   -1.171426   -0.832845
      4          1           0        4.081143   -2.188353   -1.205560
      5          1           0        4.360754   -1.250225    0.222540
      6          1           0        4.941763   -0.642753   -1.299749
      7          7           0        1.520836   -1.329765   -0.271606
      8          1           0        2.850030   -0.484428    0.363803
      9          1           0        1.282480   -2.064555   -0.924922
     10          1           0        1.741931   -1.793400    0.597921
     11          8           0        3.402144    1.763995   -0.813029
     12          1           0        4.218638    1.366738   -1.122645
     13          8           0        1.375787    1.322459   -0.154258
     14         29           0       -0.043974   -0.058508    0.172074
     15         17           0        0.072226   -0.219770    2.613080
     16          6           0       -2.600273    0.917557   -0.291473
     17          6           0       -2.823099   -0.546243   -0.634288
     18          6           0       -3.697166   -1.531447   -1.233338
     19          1           0       -3.833501   -2.591096   -1.026431
     20          1           0       -2.854165   -1.537937   -1.823850
     21          1           0       -4.524290   -1.120173   -1.795669
     22          7           0       -1.652366   -1.267857   -0.075087
     23          1           0       -2.690604   -0.155389   -1.605878
     24          1           0       -1.855916   -1.581404    0.864783
     25          1           0       -1.470572   -2.099494   -0.619764
     26          8           0       -3.634282    1.690960   -0.450264
     27          1           0       -3.402727    2.615157   -0.303965
     28          8           0       -1.492048    1.348259   -0.024069
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8033606      0.2970652      0.2934970
 Leave Link  202 at Tue Jul  6 11:09:37 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1559.8813403670 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2171
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     140
 GePol: Fraction of low-weight points (<1% of avg)   =       6.45%
 GePol: Cavity surface area                          =    293.842 Ang**2
 GePol: Cavity volume                                =    302.321 Ang**3
 Leave Link  301 at Tue Jul  6 11:09:37 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.98D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 11:09:39 2021, MaxMem=  4294967296 cpu:        23.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 11:09:39 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.989474    0.144705    0.000210   -0.001100 Ang=  16.64 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.81429628756    
 Leave Link  401 at Tue Jul  6 11:09:59 2021, MaxMem=  4294967296 cpu:       274.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14139723.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2157.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1455    322.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2157.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.01D-07 for   1497   1491.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    488.
 Iteration    2 A*A^-1 deviation from orthogonality  is 8.88D-15 for   1062    466.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.55D-15 for    466.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.37D-16 for   1786    125.
 E= -2747.29077187728    
 DIIS: error= 1.14D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.29077187728     IErMin= 1 ErrMin= 1.14D-02
 ErrMax= 1.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-01 BMatP= 2.73D-01
 IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.09D-01 MaxDP=1.53D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.52D-02    CP:  1.95D+00
 E= -2745.99841077174     Delta-E=        1.292361105545 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.36D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.29077187728     IErMin= 1 ErrMin= 1.14D-02
 ErrMax= 5.36D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D+01 BMatP= 2.73D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D+00 0.241D-01
 Coeff:      0.976D+00 0.241D-01
 Gap=     0.533 Goal=   None    Shift=    0.000
 Gap=     0.372 Goal=   None    Shift=    0.000
 RMSDP=1.71D-01 MaxDP=2.56D+01 DE= 1.29D+00 OVMax= 1.86D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.60D-03    CP:  9.51D-01 -9.33D-03
 E= -2747.33486454831     Delta-E=       -1.336453776575 Rises=F Damp=F
 DIIS: error= 2.43D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.33486454831     IErMin= 3 ErrMin= 2.43D-03
 ErrMax= 2.43D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-02 BMatP= 2.73D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.639D-03 0.330D-01 0.966D+00
 Coeff:      0.639D-03 0.330D-01 0.966D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.35D-03 MaxDP=4.83D-01 DE=-1.34D+00 OVMax= 2.07D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.86D-03    CP:  9.80D-01  8.83D-03  9.14D-01
 E= -2747.33782754968     Delta-E=       -0.002963001366 Rises=F Damp=F
 DIIS: error= 6.85D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.33782754968     IErMin= 4 ErrMin= 6.85D-04
 ErrMax= 6.85D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-03 BMatP= 2.26D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-01 0.860D-02 0.363D+00 0.647D+00
 Coeff:     -0.195D-01 0.860D-02 0.363D+00 0.647D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.25D-04 MaxDP=4.96D-02 DE=-2.96D-03 OVMax= 6.19D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.57D-04    CP:  9.77D-01  5.26D-03  9.18D-01  9.77D-01
 E= -2747.33848317692     Delta-E=       -0.000655627239 Rises=F Damp=F
 DIIS: error= 3.58D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.33848317692     IErMin= 5 ErrMin= 3.58D-04
 ErrMax= 3.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.45D-04 BMatP= 3.99D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-02-0.133D-02 0.363D-01 0.253D+00 0.718D+00
 Coeff:     -0.571D-02-0.133D-02 0.363D-01 0.253D+00 0.718D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.23D-04 MaxDP=2.85D-02 DE=-6.56D-04 OVMax= 3.29D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.64D-04    CP:  9.78D-01  4.75D-03  9.25D-01  1.00D+00  8.03D-01
 E= -2747.33857280359     Delta-E=       -0.000089626676 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.33857280359     IErMin= 6 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.12D-05 BMatP= 4.45D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-02-0.144D-02-0.151D-01 0.478D-01 0.325D+00 0.645D+00
 Coeff:     -0.115D-02-0.144D-02-0.151D-01 0.478D-01 0.325D+00 0.645D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.37D-05 MaxDP=6.12D-03 DE=-8.96D-05 OVMax= 1.03D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.11D-05    CP:  9.78D-01  4.42D-03  9.24D-01  1.02D+00  9.10D-01
                    CP:  9.02D-01
 E= -2747.33858712329     Delta-E=       -0.000014319696 Rises=F Damp=F
 DIIS: error= 2.70D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.33858712329     IErMin= 7 ErrMin= 2.70D-05
 ErrMax= 2.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.99D-06 BMatP= 6.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-03-0.154D-03-0.788D-02-0.280D-01-0.222D-01 0.159D+00
 Coeff-Com:  0.899D+00
 Coeff:      0.243D-03-0.154D-03-0.788D-02-0.280D-01-0.222D-01 0.159D+00
 Coeff:      0.899D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.40D-05 MaxDP=1.20D-02 DE=-1.43D-05 OVMax= 7.84D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.85D-05    CP:  9.77D-01  4.26D-03  9.26D-01  1.01D+00  9.09D-01
                    CP:  9.57D-01  1.23D+00
 E= -2747.33858907575     Delta-E=       -0.000001952466 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.33858907575     IErMin= 8 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.87D-07 BMatP= 3.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-03 0.495D-04-0.178D-02-0.129D-01-0.288D-01 0.456D-02
 Coeff-Com:  0.307D+00 0.732D+00
 Coeff:      0.154D-03 0.495D-04-0.178D-02-0.129D-01-0.288D-01 0.456D-02
 Coeff:      0.307D+00 0.732D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.11D-06 MaxDP=8.37D-04 DE=-1.95D-06 OVMax= 2.29D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.04D-06    CP:  9.77D-01  4.22D-03  9.26D-01  1.01D+00  9.12D-01
                    CP:  9.57D-01  1.33D+00  1.06D+00
 E= -2747.33858952669     Delta-E=       -0.000000450938 Rises=F Damp=F
 DIIS: error= 1.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.33858952669     IErMin= 9 ErrMin= 1.54D-05
 ErrMax= 1.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.50D-07 BMatP= 6.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-05 0.328D-04 0.115D-02 0.236D-02-0.187D-02-0.312D-01
 Coeff-Com: -0.977D-01 0.176D+00 0.951D+00
 Coeff:      0.364D-05 0.328D-04 0.115D-02 0.236D-02-0.187D-02-0.312D-01
 Coeff:     -0.977D-01 0.176D+00 0.951D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.00D-05 MaxDP=1.30D-03 DE=-4.51D-07 OVMax= 2.86D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.50D-06    CP:  9.77D-01  4.20D-03  9.26D-01  1.01D+00  9.15D-01
                    CP:  9.49D-01  1.38D+00  1.17D+00  1.61D+00
 E= -2747.33858989726     Delta-E=       -0.000000370571 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.33858989726     IErMin=10 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-07 BMatP= 2.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.369D-04-0.150D-04 0.838D-03 0.323D-02 0.628D-02-0.539D-02
 Coeff-Com: -0.860D-01-0.194D+00 0.251D-01 0.125D+01
 Coeff:     -0.369D-04-0.150D-04 0.838D-03 0.323D-02 0.628D-02-0.539D-02
 Coeff:     -0.860D-01-0.194D+00 0.251D-01 0.125D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=1.57D-03 DE=-3.71D-07 OVMax= 3.73D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  9.77D-01  4.19D-03  9.26D-01  1.01D+00  9.18D-01
                    CP:  9.35D-01  1.42D+00  1.26D+00  2.28D+00  2.10D+00
 E= -2747.33859028018     Delta-E=       -0.000000382915 Rises=F Damp=F
 DIIS: error= 1.08D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.33859028018     IErMin=11 ErrMin= 1.08D-05
 ErrMax= 1.08D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-07 BMatP= 1.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-04-0.366D-04-0.936D-03-0.151D-02 0.336D-02 0.302D-01
 Coeff-Com:  0.720D-01-0.236D+00-0.968D+00 0.332D+00 0.177D+01
 Coeff:     -0.250D-04-0.366D-04-0.936D-03-0.151D-02 0.336D-02 0.302D-01
 Coeff:      0.720D-01-0.236D+00-0.968D+00 0.332D+00 0.177D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=2.24D-03 DE=-3.83D-07 OVMax= 7.35D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.26D-06    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.22D-01
                    CP:  9.11D-01  1.47D+00  1.38D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.33859083673     Delta-E=       -0.000000556546 Rises=F Damp=F
 DIIS: error= 6.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.33859083673     IErMin=12 ErrMin= 6.71D-06
 ErrMax= 6.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-08 BMatP= 1.12D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-04 0.417D-05-0.156D-02-0.303D-02-0.204D-02 0.232D-01
 Coeff-Com:  0.109D+00 0.760D-01-0.408D+00-0.982D+00 0.630D+00 0.156D+01
 Coeff:      0.247D-04 0.417D-05-0.156D-02-0.303D-02-0.204D-02 0.232D-01
 Coeff:      0.109D+00 0.760D-01-0.408D+00-0.982D+00 0.630D+00 0.156D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.92D-05 MaxDP=2.13D-03 DE=-5.57D-07 OVMax= 8.76D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.69D-06    CP:  9.77D-01  4.17D-03  9.26D-01  1.01D+00  9.30D-01
                    CP:  8.82D-01  1.50D+00  1.47D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.33859116932     Delta-E=       -0.000000332595 Rises=F Damp=F
 DIIS: error= 1.69D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.33859116932     IErMin=13 ErrMin= 1.69D-06
 ErrMax= 1.69D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-08 BMatP= 5.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-04 0.120D-04-0.746D-03-0.775D-03-0.775D-03 0.434D-02
 Coeff-Com:  0.301D-01 0.954D-01 0.724D-01-0.548D+00-0.225D+00 0.795D+00
 Coeff-Com:  0.778D+00
 Coeff:      0.217D-04 0.120D-04-0.746D-03-0.775D-03-0.775D-03 0.434D-02
 Coeff:      0.301D-01 0.954D-01 0.724D-01-0.548D+00-0.225D+00 0.795D+00
 Coeff:      0.778D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.85D-06 MaxDP=6.72D-04 DE=-3.33D-07 OVMax= 2.77D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.64D-06    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.32D-01
                    CP:  8.74D-01  1.51D+00  1.49D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00
 E= -2747.33859120289     Delta-E=       -0.000000033565 Rises=F Damp=F
 DIIS: error= 7.41D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.33859120289     IErMin=14 ErrMin= 7.41D-07
 ErrMax= 7.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D-09 BMatP= 1.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-05 0.255D-05 0.337D-04 0.414D-03 0.360D-03-0.331D-02
 Coeff-Com: -0.147D-01 0.205D-02 0.918D-01 0.873D-01-0.202D+00-0.120D+00
 Coeff-Com:  0.220D+00 0.938D+00
 Coeff:      0.426D-05 0.255D-05 0.337D-04 0.414D-03 0.360D-03-0.331D-02
 Coeff:     -0.147D-01 0.205D-02 0.918D-01 0.873D-01-0.202D+00-0.120D+00
 Coeff:      0.220D+00 0.938D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.83D-06 MaxDP=1.94D-04 DE=-3.36D-08 OVMax= 8.07D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.92D-07    CP:  9.77D-01  4.19D-03  9.26D-01  1.01D+00  9.33D-01
                    CP:  8.72D-01  1.51D+00  1.50D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.45D+00  1.26D+00
 E= -2747.33859120657     Delta-E=       -0.000000003681 Rises=F Damp=F
 DIIS: error= 5.37D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.33859120657     IErMin=15 ErrMin= 5.37D-07
 ErrMax= 5.37D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-10 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.875D-06-0.871D-06 0.109D-03 0.147D-03 0.115D-03-0.122D-02
 Coeff-Com: -0.590D-02-0.118D-01 0.756D-02 0.922D-01-0.126D-01-0.136D+00
 Coeff-Com: -0.577D-01 0.225D+00 0.900D+00
 Coeff:     -0.875D-06-0.871D-06 0.109D-03 0.147D-03 0.115D-03-0.122D-02
 Coeff:     -0.590D-02-0.118D-01 0.756D-02 0.922D-01-0.126D-01-0.136D+00
 Coeff:     -0.577D-01 0.225D+00 0.900D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.12D-07 MaxDP=3.93D-05 DE=-3.68D-09 OVMax= 1.86D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.70D-07    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.34D-01
                    CP:  8.71D-01  1.51D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00  1.33D+00  1.37D+00
 E= -2747.33859120713     Delta-E=       -0.000000000565 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.33859120713     IErMin=16 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-10 BMatP= 5.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-05-0.646D-06 0.214D-04-0.450D-04-0.429D-05 0.350D-03
 Coeff-Com:  0.139D-02-0.366D-02-0.177D-01 0.519D-02 0.403D-01-0.714D-02
 Coeff-Com: -0.629D-01-0.163D+00 0.200D+00 0.101D+01
 Coeff:     -0.165D-05-0.646D-06 0.214D-04-0.450D-04-0.429D-05 0.350D-03
 Coeff:      0.139D-02-0.366D-02-0.177D-01 0.519D-02 0.403D-01-0.714D-02
 Coeff:     -0.629D-01-0.163D+00 0.200D+00 0.101D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.36D-07 MaxDP=3.39D-05 DE=-5.65D-10 OVMax= 1.51D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.34D-01
                    CP:  8.71D-01  1.51D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00  1.36D+00  1.68D+00
                    CP:  1.48D+00
 E= -2747.33859120783     Delta-E=       -0.000000000699 Rises=F Damp=F
 DIIS: error= 4.87D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.33859120783     IErMin=17 ErrMin= 4.87D-07
 ErrMax= 4.87D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-10 BMatP= 2.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D-06 0.464D-06-0.758D-04-0.709D-04-0.186D-04 0.659D-03
 Coeff-Com:  0.310D-02 0.649D-02-0.152D-02-0.502D-01-0.123D-02 0.780D-01
 Coeff-Com:  0.406D-01-0.934D-01-0.542D+00-0.249D+00 0.181D+01
 Coeff:      0.986D-06 0.464D-06-0.758D-04-0.709D-04-0.186D-04 0.659D-03
 Coeff:      0.310D-02 0.649D-02-0.152D-02-0.502D-01-0.123D-02 0.780D-01
 Coeff:      0.406D-01-0.934D-01-0.542D+00-0.249D+00 0.181D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.24D-07 MaxDP=6.16D-05 DE=-6.99D-10 OVMax= 2.62D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.34D-01
                    CP:  8.71D-01  1.51D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.49D+00  1.40D+00  2.01D+00
                    CP:  2.32D+00  2.85D+00
 E= -2747.33859120870     Delta-E=       -0.000000000867 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.33859120870     IErMin=18 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-10 BMatP= 2.04D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-05 0.405D-06-0.265D-04 0.147D-04-0.482D-04-0.210D-03
 Coeff-Com: -0.243D-03 0.462D-02 0.155D-01-0.154D-01-0.354D-01 0.210D-01
 Coeff-Com:  0.632D-01 0.127D+00-0.258D+00-0.934D+00 0.337D+00 0.168D+01
 Coeff:      0.175D-05 0.405D-06-0.265D-04 0.147D-04-0.482D-04-0.210D-03
 Coeff:     -0.243D-03 0.462D-02 0.155D-01-0.154D-01-0.354D-01 0.210D-01
 Coeff:      0.632D-01 0.127D+00-0.258D+00-0.934D+00 0.337D+00 0.168D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.07D-07 MaxDP=8.26D-05 DE=-8.67D-10 OVMax= 3.48D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.63D-07    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.34D-01
                    CP:  8.71D-01  1.51D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.50D+00  1.44D+00  2.32D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -2747.33859120947     Delta-E=       -0.000000000772 Rises=F Damp=F
 DIIS: error= 2.75D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.33859120947     IErMin=19 ErrMin= 2.75D-07
 ErrMax= 2.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.91D-11 BMatP= 1.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-06-0.131D-06 0.661D-04 0.585D-04-0.906D-04-0.828D-03
 Coeff-Com: -0.292D-02-0.267D-02 0.114D-01 0.345D-01-0.195D-01-0.576D-01
 Coeff-Com:  0.951D-03 0.153D+00 0.358D+00-0.253D+00-0.146D+01 0.754D+00
 Coeff-Com:  0.149D+01
 Coeff:     -0.152D-06-0.131D-06 0.661D-04 0.585D-04-0.906D-04-0.828D-03
 Coeff:     -0.292D-02-0.267D-02 0.114D-01 0.345D-01-0.195D-01-0.576D-01
 Coeff:      0.951D-03 0.153D+00 0.358D+00-0.253D+00-0.146D+01 0.754D+00
 Coeff:      0.149D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.56D-07 MaxDP=9.79D-05 DE=-7.72D-10 OVMax= 4.11D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.11D-07    CP:  9.77D-01  4.18D-03  9.26D-01  1.01D+00  9.34D-01
                    CP:  8.70D-01  1.51D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.53D+00  1.50D+00  2.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.33859121003     Delta-E=       -0.000000000563 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.33859121003     IErMin=20 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-11 BMatP= 6.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-06-0.129D-06 0.124D-04-0.438D-05 0.147D-05 0.594D-04
 Coeff-Com: -0.132D-04-0.116D-02-0.422D-02 0.473D-02 0.994D-02-0.634D-02
 Coeff-Com: -0.201D-01-0.392D-01 0.816D-01 0.295D+00-0.983D-01-0.558D+00
 Coeff-Com:  0.257D-01 0.131D+01
 Coeff:     -0.571D-06-0.129D-06 0.124D-04-0.438D-05 0.147D-05 0.594D-04
 Coeff:     -0.132D-04-0.116D-02-0.422D-02 0.473D-02 0.994D-02-0.634D-02
 Coeff:     -0.201D-01-0.392D-01 0.816D-01 0.295D+00-0.983D-01-0.558D+00
 Coeff:      0.257D-01 0.131D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=3.70D-05 DE=-5.63D-10 OVMax= 1.56D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.33859121023     Delta-E=       -0.000000000197 Rises=F Damp=F
 DIIS: error= 6.00D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.33859121023     IErMin=20 ErrMin= 6.00D-08
 ErrMax= 6.00D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.49D-12 BMatP= 1.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-07-0.137D-04-0.137D-04 0.238D-04 0.188D-03 0.617D-03
 Coeff-Com:  0.305D-03-0.330D-02-0.617D-02 0.541D-02 0.112D-01-0.288D-02
 Coeff-Com: -0.354D-01-0.592D-01 0.828D-01 0.279D+00-0.205D+00-0.297D+00
 Coeff-Com:  0.100D+00 0.113D+01
 Coeff:     -0.103D-07-0.137D-04-0.137D-04 0.238D-04 0.188D-03 0.617D-03
 Coeff:      0.305D-03-0.330D-02-0.617D-02 0.541D-02 0.112D-01-0.288D-02
 Coeff:     -0.354D-01-0.592D-01 0.828D-01 0.279D+00-0.205D+00-0.297D+00
 Coeff:      0.100D+00 0.113D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.42D-08 MaxDP=9.23D-06 DE=-1.97D-10 OVMax= 3.94D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.41D-08    CP:  1.00D+00
 E= -2747.33859121021     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 4.43D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.33859121023     IErMin=20 ErrMin= 4.43D-08
 ErrMax= 4.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-12 BMatP= 3.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04-0.120D-05 0.250D-04 0.715D-04 0.238D-03 0.321D-03
 Coeff-Com: -0.306D-03-0.334D-02-0.486D-03 0.603D-02 0.382D-02-0.426D-02
 Coeff-Com: -0.473D-01-0.504D-01 0.149D+00 0.728D-01-0.138D+00-0.327D+00
 Coeff-Com:  0.499D+00 0.840D+00
 Coeff:     -0.102D-04-0.120D-05 0.250D-04 0.715D-04 0.238D-03 0.321D-03
 Coeff:     -0.306D-03-0.334D-02-0.486D-03 0.603D-02 0.382D-02-0.426D-02
 Coeff:     -0.473D-01-0.504D-01 0.149D+00 0.728D-01-0.138D+00-0.327D+00
 Coeff:      0.499D+00 0.840D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.06D-08 MaxDP=3.02D-06 DE= 1.55D-11 OVMax= 1.38D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.00D+00  1.29D+00
 E= -2747.33859121023     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.33859121023     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.26D-13 BMatP= 2.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.693D-06-0.623D-05-0.180D-04 0.812D-05 0.973D-04 0.537D-03
 Coeff-Com: -0.328D-04-0.125D-02-0.400D-03 0.210D-02 0.773D-02 0.425D-02
 Coeff-Com: -0.286D-01-0.497D-01 0.605D-01 0.694D-01-0.525D-01-0.354D+00
 Coeff-Com:  0.826D-04 0.134D+01
 Coeff:     -0.693D-06-0.623D-05-0.180D-04 0.812D-05 0.973D-04 0.537D-03
 Coeff:     -0.328D-04-0.125D-02-0.400D-03 0.210D-02 0.773D-02 0.425D-02
 Coeff:     -0.286D-01-0.497D-01 0.605D-01 0.694D-01-0.525D-01-0.354D+00
 Coeff:      0.826D-04 0.134D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.30D-08 MaxDP=2.33D-06 DE=-1.27D-11 OVMax= 1.40D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.45D+00  1.83D+00
 E= -2747.33859121020     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 3.05D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.33859121023     IErMin=20 ErrMin= 3.05D-08
 ErrMax= 3.05D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.94D-13 BMatP= 9.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.899D-06 0.660D-05-0.881D-05 0.838D-04 0.336D-04-0.640D-03
 Coeff-Com:  0.186D-03 0.955D-03-0.190D-03-0.327D-02-0.350D-02 0.218D-01
 Coeff-Com:  0.161D-01-0.584D-01-0.598D-02 0.134D+00-0.176D-01-0.356D+00
 Coeff-Com: -0.596D+00 0.187D+01
 Coeff:     -0.899D-06 0.660D-05-0.881D-05 0.838D-04 0.336D-04-0.640D-03
 Coeff:      0.186D-03 0.955D-03-0.190D-03-0.327D-02-0.350D-02 0.218D-01
 Coeff:      0.161D-01-0.584D-01-0.598D-02 0.134D+00-0.176D-01-0.356D+00
 Coeff:     -0.596D+00 0.187D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=1.55D-06 DE= 2.82D-11 OVMax= 1.79D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.26D-09    CP:  1.00D+00  1.59D+00  2.41D+00  1.64D+00
 E= -2747.33859121024     Delta-E=       -0.000000000039 Rises=F Damp=F
 DIIS: error= 2.20D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.33859121024     IErMin=20 ErrMin= 2.20D-08
 ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-13 BMatP= 5.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-04-0.393D-05-0.311D-04-0.387D-03-0.591D-04 0.103D-02
 Coeff-Com:  0.402D-03-0.197D-02-0.728D-02-0.407D-02 0.315D-01 0.430D-01
 Coeff-Com: -0.730D-01-0.526D-01 0.101D+00 0.290D+00-0.150D+00-0.145D+01
 Coeff-Com:  0.708D+00 0.156D+01
 Coeff:      0.129D-04-0.393D-05-0.311D-04-0.387D-03-0.591D-04 0.103D-02
 Coeff:      0.402D-03-0.197D-02-0.728D-02-0.407D-02 0.315D-01 0.430D-01
 Coeff:     -0.730D-01-0.526D-01 0.101D+00 0.290D+00-0.150D+00-0.145D+01
 Coeff:      0.708D+00 0.156D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.46D-08 MaxDP=1.89D-06 DE=-3.91D-11 OVMax= 2.42D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.04D-09    CP:  1.00D+00  1.78D+00  3.00D+00  2.53D+00  2.00D+00
 E= -2747.33859121028     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.33859121028     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-13 BMatP= 3.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-04 0.372D-05-0.643D-04 0.160D-03 0.592D-04-0.187D-03
 Coeff-Com: -0.299D-03-0.268D-03-0.302D-03-0.439D-02 0.793D-02 0.118D-01
 Coeff-Com: -0.144D-01-0.509D-01 0.853D-01 0.176D+00-0.225D-01-0.843D+00
 Coeff-Com:  0.334D+00 0.132D+01
 Coeff:      0.122D-04 0.372D-05-0.643D-04 0.160D-03 0.592D-04-0.187D-03
 Coeff:     -0.299D-03-0.268D-03-0.302D-03-0.439D-02 0.793D-02 0.118D-01
 Coeff:     -0.144D-01-0.509D-01 0.853D-01 0.176D+00-0.225D-01-0.843D+00
 Coeff:      0.334D+00 0.132D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.25D-06 DE=-4.00D-11 OVMax= 1.57D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.82D-09    CP:  1.00D+00  1.90D+00  3.00D+00  2.94D+00  2.44D+00
                    CP:  2.04D+00
 E= -2747.33859121023     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 3.75D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.33859121028     IErMin=20 ErrMin= 3.75D-09
 ErrMax= 3.75D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.35D-14 BMatP= 1.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-05 0.314D-04-0.110D-03-0.220D-03 0.188D-03 0.719D-03
 Coeff-Com:  0.175D-02-0.755D-03-0.116D-01-0.532D-02 0.247D-01 0.792D-02
 Coeff-Com: -0.467D-01-0.513D-01 0.106D+00 0.391D+00-0.476D+00-0.361D+00
 Coeff-Com:  0.460D+00 0.960D+00
 Coeff:      0.269D-05 0.314D-04-0.110D-03-0.220D-03 0.188D-03 0.719D-03
 Coeff:      0.175D-02-0.755D-03-0.116D-01-0.532D-02 0.247D-01 0.792D-02
 Coeff:     -0.467D-01-0.513D-01 0.106D+00 0.391D+00-0.476D+00-0.361D+00
 Coeff:      0.460D+00 0.960D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.71D-09 MaxDP=9.65D-07 DE= 5.00D-11 OVMax= 5.92D-07

 Error on total polarization charges =  0.01519
 SCF Done:  E(UBHandHLYP) =  -2747.33859121     A.U. after   27 cycles
            NFock= 27  Conv=0.87D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739475794138D+03 PE=-9.626261524610D+03 EE= 2.579565798895D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 11:15:45 2021, MaxMem=  4294967296 cpu:      4840.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14313042D+03


 **** Warning!!: The largest beta MO coefficient is  0.14490284D+03

 Leave Link  801 at Tue Jul  6 11:15:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 11:15:49 2021, MaxMem=  4294967296 cpu:        49.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 11:15:49 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 11:21:05 2021, MaxMem=  4294967296 cpu:      4395.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.20D+02 1.65D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.05D+01 5.42D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-01 6.73D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-03 6.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.34D-05 6.54D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-07 3.64D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.46D-09 3.84D-06.
     37 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-11 3.00D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.32D-13 2.40D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-15 5.74D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-16 1.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   634 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      159.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 12:08:10 2021, MaxMem=  4294967296 cpu:     39766.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Tue Jul  6 12:08:29 2021, MaxMem=  4294967296 cpu:       253.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 12:08:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 12:12:29 2021, MaxMem=  4294967296 cpu:      3381.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 8.46267531D-01-3.13078177D+00-5.17605541D+00
 Polarizability= 1.78994619D+02 1.60637324D+00 1.60420907D+02
                 1.46671769D+00 4.34042326D+00 1.37630887D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.014677657   -0.040108478   -0.014427117
      2        6          -0.019835919    0.095647122    0.042000678
      3        6           0.007354898    0.011718900   -0.017399060
      4        1           0.000839785   -0.007213401    0.000979661
      5        1          -0.018054402   -0.005689381   -0.009796571
      6        1           0.009652374   -0.009740502    0.003422519
      7        7           0.015488667   -0.034062200   -0.029650535
      8        1          -0.014973258   -0.014271342    0.023843209
      9        1           0.004013311   -0.001576729    0.000618289
     10        1           0.002367532   -0.000706832   -0.005124429
     11        8          -0.003098613    0.006474242    0.001973254
     12        1           0.000664260   -0.001342054   -0.000628555
     13        8           0.002290770    0.002510430    0.001992308
     14       29          -0.000749338   -0.000666155    0.005306777
     15       17          -0.000724634   -0.000535405   -0.000852107
     16        6           0.041558505    0.047438080   -0.002297900
     17        6          -0.062579519    0.041064658    0.071604694
     18        6           0.057895379   -0.009276119   -0.038644814
     19        1           0.007216727    0.030836135    0.018624901
     20        1           0.005104020   -0.056751072   -0.078050153
     21        1           0.000368742   -0.000262342   -0.000906677
     22        7          -0.007749472   -0.011128346    0.008332352
     23        1          -0.040068400   -0.036111096    0.019372250
     24        1           0.005023883    0.000248379    0.000018680
     25        1          -0.001837687    0.000979183    0.000187634
     26        8           0.003702523   -0.001484699    0.002470202
     27        1          -0.000891231   -0.002816798   -0.001116106
     28        8          -0.007656558   -0.003174181   -0.001853383
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.095647122 RMS     0.024875043
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 12:12:29 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.081181222 RMS     0.011367512
 Search for a local minimum.
 Step number   3 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11368D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.641 exceeds DXMaxT=   0.505 but not scaled.
 Quintic linear search produced a step of  1.05318.
 Iteration  1 RMS(Cart)=  0.07789135 RMS(Int)=  0.02409174
 Iteration  2 RMS(Cart)=  0.02236925 RMS(Int)=  0.00369906
 Iteration  3 RMS(Cart)=  0.00137980 RMS(Int)=  0.00343679
 Iteration  4 RMS(Cart)=  0.00001598 RMS(Int)=  0.00343678
 Iteration  5 RMS(Cart)=  0.00000012 RMS(Int)=  0.00343678
 ITry= 1 IFail=0 DXMaxC= 5.27D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.80531  -0.00601  -0.04209   0.00000  -0.04189   2.76342
    R2        2.46472   0.00040   0.00329   0.00000   0.00329   2.46800
    R3        2.31769   0.00214   0.00863   0.00000   0.00865   2.32634
    R4        2.94601   0.00913   0.01373   0.00000   0.01373   2.95974
    R5        2.81277   0.01084   0.02205   0.00000   0.02236   2.83513
    R6        2.12883  -0.00305  -0.00829   0.00000  -0.00829   2.12054
    R7        2.04811  -0.00026  -0.00054   0.00000  -0.00054   2.04757
    R8        2.05061  -0.00200  -0.00082   0.00000  -0.00082   2.04979
    R9        2.04503   0.00012  -0.00380   0.00000  -0.00380   2.04122
   R10        1.91185   0.00113   0.00344   0.00000   0.00344   1.91529
   R11        1.90845  -0.00017  -0.00243   0.00000  -0.00243   1.90603
   R12        3.90107   0.00181   0.01112   0.00000   0.01078   3.91185
   R13        1.81289   0.00011  -0.00045   0.00000  -0.00045   1.81244
   R14        3.79326  -0.00009   0.00963   0.00000   0.00958   3.80284
   R15        4.62810  -0.00061   0.00220   0.00000   0.00220   4.63030
   R16        3.83132  -0.00020  -0.02674   0.00000  -0.02675   3.80457
   R17        3.83311  -0.00260  -0.00334   0.00000  -0.00141   3.83170
   R18        2.87206  -0.00574   0.01698   0.00000   0.01554   2.88761
   R19        2.45849   0.00395   0.00219   0.00000   0.00219   2.46068
   R20        2.30297   0.00677  -0.00387   0.00000  -0.00336   2.29960
   R21        2.73422   0.04575   0.14204   0.00000   0.14111   2.87533
   R22        2.92723   0.08118   0.45357   0.00000   0.45783   3.38506
   R23        2.80549  -0.00219   0.01589   0.00000   0.01433   2.81982
   R24        1.99481   0.04054  -0.08557   0.00000  -0.08557   1.90924
   R25        2.05646  -0.00266   0.00445   0.00000   0.00445   2.06091
   R26        1.94504   0.03180  -0.07907   0.00000  -0.08538   1.85966
   R27        2.04361   0.00022  -0.00278   0.00000  -0.00278   2.04083
   R28        1.91143   0.00093   0.00031   0.00000   0.00031   1.91173
   R29        1.90979  -0.00019   0.00163   0.00000   0.00163   1.91141
   R30        1.82156  -0.00058   0.00015   0.00000   0.00015   1.82171
    A1        2.09834  -0.00036   0.00323   0.00000   0.00316   2.10150
    A2        2.11549   0.00036  -0.00556   0.00000  -0.00572   2.10977
    A3        2.06933   0.00002   0.00258   0.00000   0.00254   2.07187
    A4        2.14588   0.00920   0.08258   0.00000   0.08324   2.22912
    A5        1.92283   0.00219   0.02968   0.00000   0.02900   1.95183
    A6        1.40537  -0.00201  -0.04441   0.00000  -0.04863   1.35674
    A7        2.12825  -0.00230  -0.07205   0.00000  -0.07931   2.04894
    A8        1.51950   0.00335   0.03266   0.00000   0.04557   1.56507
    A9        1.39108   0.01975   0.08693   0.00000   0.09452   1.48559
   A10        1.93833  -0.00031  -0.00540   0.00000  -0.00957   1.92877
   A11        1.75132   0.03588   0.13564   0.00000   0.13879   1.89010
   A12        2.11994  -0.02323  -0.09253   0.00000  -0.09185   2.02809
   A13        1.84882  -0.00794  -0.03647   0.00000  -0.03875   1.81007
   A14        1.91549   0.00582   0.03251   0.00000   0.02764   1.94313
   A15        1.86245  -0.00686  -0.02179   0.00000  -0.01452   1.84793
   A16        1.93823   0.00443   0.01708   0.00000   0.01606   1.95428
   A17        1.92307   0.00015   0.00055   0.00000   0.00137   1.92444
   A18        1.92146  -0.00335  -0.02386   0.00000  -0.02366   1.89781
   A19        1.84849  -0.00123  -0.00545   0.00000  -0.00540   1.84309
   A20        1.99047  -0.00174  -0.00083   0.00000   0.00129   1.99176
   A21        1.83756   0.00172   0.01312   0.00000   0.01099   1.84855
   A22        1.99071  -0.00067  -0.00070   0.00000  -0.00070   1.99001
   A23        2.02799   0.00077  -0.00074   0.00000  -0.00166   2.02633
   A24        1.42284   0.00130   0.00530   0.00000   0.00537   1.42821
   A25        1.70894  -0.00186  -0.01086   0.00000  -0.01107   1.69786
   A26        1.78013  -0.00005   0.00047   0.00000   0.00053   1.78066
   A27        2.81597   0.00214   0.02634   0.00000   0.02644   2.84241
   A28        1.74546   0.00284   0.00703   0.00000   0.00642   1.75188
   A29        2.82937  -0.00391  -0.02196   0.00000  -0.02122   2.80814
   A30        1.58288  -0.00125  -0.00025   0.00000   0.00078   1.58367
   A31        1.69095   0.00090   0.01419   0.00000   0.01416   1.70511
   A32        1.74763  -0.00020  -0.01561   0.00000  -0.01539   1.73224
   A33        1.40560  -0.00050  -0.00514   0.00000  -0.00504   1.40056
   A34        2.01363   0.00025   0.00878   0.00000   0.00884   2.02247
   A35        2.12141  -0.00181  -0.01284   0.00000  -0.01783   2.10357
   A36        2.14057   0.00115  -0.00234   0.00000  -0.00254   2.13804
   A37        2.56398  -0.00901   0.07795   0.00000   0.06534   2.62932
   A38        2.48612   0.00843   0.18926   0.00000   0.18930   2.67542
   A39        1.84166   0.00103  -0.02276   0.00000  -0.01953   1.82213
   A40        1.40260  -0.00135   0.09280   0.00000   0.09191   1.49451
   A41        1.87692   0.00771  -0.05555   0.00000  -0.04633   1.83059
   A42        1.51764   0.01126  -0.05984   0.00000  -0.06455   1.45309
   A43        1.56469   0.00595  -0.07762   0.00000  -0.07498   1.48971
   A44        1.08461   0.00838   0.09760   0.00000   0.10001   1.18462
   A45        2.01272  -0.01601   0.01900   0.00000   0.01641   2.02913
   A46        2.29160  -0.02776  -0.13845   0.00000  -0.14961   2.14199
   A47        2.00245   0.01213   0.06467   0.00000   0.05218   2.05463
   A48        1.77782  -0.00583  -0.08240   0.00000  -0.07441   1.70342
   A49        1.95343   0.01039   0.04124   0.00000   0.02809   1.98152
   A50        1.90763  -0.00053   0.00253   0.00000  -0.00224   1.90538
   A51        1.96230   0.00023   0.00790   0.00000   0.00424   1.96654
   A52        1.80418   0.00165   0.00044   0.00000   0.00109   1.80528
   A53        1.99748  -0.00067  -0.00313   0.00000  -0.00148   1.99600
   A54        1.91982  -0.00244  -0.00533   0.00000  -0.00448   1.91534
   A55        1.91647   0.00098  -0.00169   0.00000  -0.00041   1.91606
   A56        1.85658   0.00010   0.00128   0.00000   0.00063   1.85720
   A57        1.93963  -0.00099   0.00003   0.00000   0.00003   1.93965
   A58        2.01010  -0.00015   0.00841   0.00000   0.00806   2.01816
    D1        0.33793  -0.01165  -0.03681   0.00000  -0.04282   0.29511
    D2        3.05132   0.00874   0.02279   0.00000   0.02703   3.07835
    D3        1.73774  -0.01152  -0.04619   0.00000  -0.04828   1.68946
    D4       -2.81091  -0.00804  -0.01794   0.00000  -0.02562  -2.83653
    D5       -0.09752   0.01236   0.04165   0.00000   0.04423  -0.05329
    D6       -1.41110  -0.00790  -0.02733   0.00000  -0.03108  -1.44218
    D7       -0.00470   0.00309   0.01583   0.00000   0.01510   0.01040
    D8       -3.13924  -0.00043  -0.00243   0.00000  -0.00170  -3.14094
    D9       -0.02276  -0.00858  -0.03177   0.00000  -0.03331  -0.05607
   D10        3.11170  -0.00503  -0.01319   0.00000  -0.01640   3.09531
   D11       -2.90934   0.01558   0.14499   0.00000   0.14470  -2.76464
   D12        1.42487   0.00716   0.12434   0.00000   0.12204   1.54691
   D13       -0.61757  -0.00003   0.08537   0.00000   0.08862  -0.52895
   D14        0.70947  -0.00868   0.04038   0.00000   0.04295   0.75242
   D15       -1.23950  -0.01710   0.01973   0.00000   0.02029  -1.21921
   D16        3.00124  -0.02429  -0.01924   0.00000  -0.01313   2.98811
   D17        2.03489   0.01763   0.19316   0.00000   0.18935   2.22423
   D18        0.08591   0.00922   0.17251   0.00000   0.16669   0.25260
   D19       -1.95653   0.00202   0.13354   0.00000   0.13327  -1.82326
   D20        2.38074  -0.01123  -0.03776   0.00000  -0.03730   2.34344
   D21       -1.85988  -0.00996  -0.03380   0.00000  -0.03324  -1.89312
   D22        0.15932  -0.00973  -0.03151   0.00000  -0.03287   0.12645
   D23       -1.18398   0.01222   0.07481   0.00000   0.06801  -1.11596
   D24        0.85859   0.01349   0.07877   0.00000   0.07208   0.93067
   D25        2.87779   0.01372   0.08106   0.00000   0.07245   2.95023
   D26       -2.57920  -0.00567  -0.06014   0.00000  -0.05680  -2.63600
   D27       -0.53664  -0.00440  -0.05618   0.00000  -0.05273  -0.58937
   D28        1.48256  -0.00417  -0.05389   0.00000  -0.05237   1.43019
   D29       -0.13742   0.00521   0.01790   0.00000   0.01724  -0.12017
   D30       -1.86553   0.00193   0.00866   0.00000   0.00872  -1.85681
   D31        2.69300   0.00145  -0.00358   0.00000  -0.00342   2.68957
   D32        1.01832   0.00205  -0.00266   0.00000  -0.00261   1.01571
   D33       -2.32946   0.00334   0.01508   0.00000   0.01391  -2.31554
   D34        2.22562   0.00006   0.00585   0.00000   0.00539   2.23100
   D35        0.50096  -0.00043  -0.00639   0.00000  -0.00675   0.49421
   D36       -1.17372   0.00018  -0.00547   0.00000  -0.00594  -1.17966
   D37        1.93497   0.00466   0.01391   0.00000   0.01287   1.94784
   D38        0.20686   0.00138   0.00468   0.00000   0.00435   0.21121
   D39       -1.51780   0.00089  -0.00756   0.00000  -0.00779  -1.52559
   D40        3.09071   0.00150  -0.00665   0.00000  -0.00698   3.08373
   D41        0.09382   0.00199   0.00888   0.00000   0.00946   0.10328
   D42        1.77995  -0.00008  -0.00234   0.00000  -0.00181   1.77813
   D43       -1.70108   0.00023   0.00244   0.00000   0.00297  -1.69811
   D44       -2.75066  -0.00038  -0.01792   0.00000  -0.01704  -2.76770
   D45       -2.52341  -0.00151   0.00368   0.00000   0.00334  -2.52007
   D46        1.69013   0.00029   0.00584   0.00000   0.00591   1.69604
   D47       -0.32114  -0.00053   0.00553   0.00000   0.00520  -0.31594
   D48       -0.78427  -0.00024   0.00690   0.00000   0.00686  -0.77741
   D49       -2.85391   0.00156   0.00907   0.00000   0.00943  -2.84448
   D50        1.41800   0.00075   0.00876   0.00000   0.00871   1.42671
   D51        2.02074   0.00021   0.01150   0.00000   0.01137   2.03210
   D52       -0.04891   0.00201   0.01366   0.00000   0.01394  -0.03497
   D53       -2.06018   0.00119   0.01335   0.00000   0.01322  -2.04695
   D54        0.28974   0.00060   0.02991   0.00000   0.02973   0.31948
   D55       -1.77990   0.00240   0.03208   0.00000   0.03231  -1.74759
   D56        2.49201   0.00158   0.03177   0.00000   0.03159   2.52360
   D57        1.64531   0.00087   0.01338   0.00000   0.01327   1.65859
   D58        2.77707  -0.00172  -0.00407   0.00000  -0.00379   2.77328
   D59       -1.75565   0.00093   0.00232   0.00000   0.00219  -1.75346
   D60       -0.09106   0.00180   0.01834   0.00000   0.01829  -0.07277
   D61        0.18575  -0.00920  -0.01406   0.00000  -0.01862   0.16713
   D62        1.44557  -0.01815   0.02370   0.00000   0.03035   1.47593
   D63       -2.90842   0.00082   0.00461   0.00000   0.00218  -2.90624
   D64        1.38910   0.01784  -0.03865   0.00000  -0.03689   1.35221
   D65       -2.82720  -0.00580   0.06106   0.00000   0.05636  -2.77084
   D66       -1.56737  -0.01475   0.09881   0.00000   0.10533  -1.46204
   D67        0.36182   0.00422   0.07973   0.00000   0.07716   0.43898
   D68       -1.62384   0.02124   0.03647   0.00000   0.03809  -1.58576
   D69       -3.03965   0.00448   0.05008   0.00000   0.05079  -2.98885
   D70       -0.02826   0.00080  -0.02633   0.00000  -0.02704  -0.05530
   D71       -0.13743  -0.00385  -0.06451   0.00000  -0.06288  -0.20031
   D72       -3.14093  -0.00012   0.01581   0.00000   0.01646  -3.12447
   D73       -2.64363   0.02943   0.30776   0.00000   0.30289  -2.34074
   D74        0.18628   0.01016   0.10745   0.00000   0.10688   0.29316
   D75        0.45004   0.01920   0.28928   0.00000   0.28243   0.73248
   D76       -3.00323  -0.00007   0.08896   0.00000   0.08642  -2.91681
   D77        2.46794   0.00672   0.27954   0.00000   0.27936   2.74730
   D78       -0.98534  -0.01254   0.07922   0.00000   0.08334  -0.90200
   D79       -0.39979  -0.00287  -0.05993   0.00000  -0.05987  -0.45966
   D80        1.60059  -0.00222  -0.05801   0.00000  -0.05882   1.54177
   D81       -2.64513  -0.00295  -0.06060   0.00000  -0.06091  -2.70605
   D82        2.76895   0.00330  -0.05160   0.00000  -0.05243   2.71652
   D83       -1.51386   0.00395  -0.04968   0.00000  -0.05138  -1.56524
   D84        0.52361   0.00322  -0.05226   0.00000  -0.05348   0.47013
   D85        2.13431   0.00971   0.10379   0.00000   0.10692   2.24122
   D86       -2.14850   0.01037   0.10571   0.00000   0.10797  -2.04053
   D87       -0.11103   0.00964   0.10312   0.00000   0.10587  -0.00517
   D88        1.11015  -0.00793   0.03943   0.00000   0.03994   1.15009
   D89        3.11052  -0.00727   0.04135   0.00000   0.04099  -3.13167
   D90       -1.13519  -0.00801   0.03877   0.00000   0.03889  -1.09630
         Item               Value     Threshold  Converged?
 Maximum Force            0.081181     0.000450     NO 
 RMS     Force            0.011368     0.000300     NO 
 Maximum Displacement     0.526857     0.001800     NO 
 RMS     Displacement     0.085149     0.001200     NO 
 Predicted change in Energy=-5.333425D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 12:12:38 2021, MaxMem=  4294967296 cpu:       114.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.357833   -0.884064    0.819688
      2          6           0       -2.634337   -0.682830   -0.602104
      3          6           0       -4.025084   -0.715006   -1.321720
      4          1           0       -3.900427   -0.910335   -2.380179
      5          1           0       -4.446738    0.283964   -1.292569
      6          1           0       -4.771758   -1.363736   -0.887676
      7          7           0       -1.517888    0.046107   -1.289896
      8          1           0       -2.890729    0.318523   -0.165343
      9          1           0       -1.268159   -0.387519   -2.171284
     10          1           0       -1.804080    0.985239   -1.521092
     11          8           0       -3.250534   -1.439288    1.594591
     12          1           0       -4.057335   -1.692241    1.141860
     13          8           0       -1.287867   -0.526090    1.312131
     14         29           0        0.061809    0.243637    0.033242
     15         17           0       -0.212260    2.635439    0.489184
     16          6           0        2.677448   -0.233357    0.844357
     17          6           0        2.859274   -0.278631   -0.672167
     18          6           0        3.692776   -0.620517   -1.898354
     19          1           0        3.816273    0.065304   -2.737270
     20          1           0        2.922698   -1.121049   -2.251741
     21          1           0        4.525097   -1.296133   -1.767593
     22          7           0        1.637081    0.385412   -1.212453
     23          1           0        2.814307   -1.282773   -0.569991
     24          1           0        1.792545    1.382602   -1.282240
     25          1           0        1.456629    0.057879   -2.152264
     26          8           0        3.735612   -0.507188    1.552076
     27          1           0        3.515989   -0.592814    2.486820
     28          8           0        1.564451   -0.165595    1.331684
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.462341   0.000000
     3  C    2.719179   1.566225   0.000000
     4  H    3.552385   2.194606   1.083526   0.000000
     5  H    3.192091   2.167079   1.084705   1.705199   0.000000
     6  H    2.995365   2.261361   1.080170   1.786716   1.727569
     7  N    2.453787   1.500288   2.620370   2.789264   2.938494
     8  H    1.643314   1.122144   1.921497   2.726735   1.921717
     9  H    3.221779   2.101422   2.903385   2.691805   3.365471
    10  H    3.046340   2.077575   2.804183   2.953964   2.743656
    11  O    1.306011   2.403622   3.103124   4.062136   3.568780
    12  H    1.909254   2.466829   2.650520   3.611199   3.159663
    13  O    1.231045   2.345601   3.803316   4.539413   4.173621
    14  Cu   2.782962   2.920823   4.411078   4.780750   4.699617
    15  Cl   4.135168   4.250679   5.389107   5.865862   5.160899
    16  C    5.077212   5.523525   7.060298   7.356927   7.455742
    17  C    5.459888   5.508905   6.928688   7.000708   7.353857
    18  C    6.638304   6.458832   7.739949   7.613993   8.211989
    19  H    7.188382   6.835861   8.006219   7.786324   8.391205
    20  H    6.113415   5.813258   7.021502   6.827587   7.563244
    21  H    7.364682   7.279560   8.581497   8.456569   9.122290
    22  N    4.658380   4.445073   5.769139   5.805733   6.085192
    23  H    5.370401   5.481668   6.903965   6.964421   7.463214
    24  H    5.175086   4.932127   6.184361   6.234819   6.335279
    25  H    4.926447   4.437076   5.597886   5.448618   5.969919
    26  O    6.148862   6.726633   8.278303   8.598504   8.698781
    27  H    6.112769   6.883027   8.449124   8.876471   8.857626
    28  O    4.020280   4.651547   6.211707   6.648117   6.574435
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.568909   0.000000
     8  H    2.624887   1.795417   0.000000
     9  H    3.856923   1.013529   2.674889   0.000000
    10  H    3.837449   1.008626   1.861014   1.610722   0.000000
    11  O    2.912298   3.678142   2.513310   4.383816   4.204526
    12  H    2.176542   3.922255   2.667006   4.523132   4.397428
    13  O    4.204557   2.674110   2.337834   3.486225   3.252344
    14  Cu   5.176399   2.070062   2.960157   2.650869   2.539187
    15  Cl   6.219177   3.402121   3.601486   4.163085   3.049304
    16  C    7.731000   4.715292   5.685830   4.968467   5.211949
    17  C    7.710807   4.432447   5.803102   4.392596   4.905599
    18  C    8.556997   5.288254   6.872239   4.973897   5.739008
    19  H    8.900417   5.527072   7.187684   5.135838   5.823550
    20  H    7.818199   4.691077   6.342032   4.255329   5.226158
    21  H    9.338647   6.208661   7.756855   5.877955   6.732302
    22  N    6.651181   3.174107   4.647793   3.155502   3.506656
    23  H    7.593146   4.588257   5.939304   4.475729   5.232396
    24  H    7.126579   3.570048   4.930799   3.645769   3.626384
    25  H    6.512525   3.097026   4.786994   2.761016   3.448274
    26  O    8.891649   5.998517   6.894906   6.238225   6.508448
    27  H    8.981553   6.325482   6.993607   6.680430   6.845199
    28  O    6.819725   4.051952   4.724838   4.510400   4.561770
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959102   0.000000
    13  O    2.183066   3.009793   0.000000
    14  Cu   4.030095   4.684443   2.012377   0.000000
    15  Cl   5.201580   5.825753   3.439395   2.450248   0.000000
    16  C    6.095744   6.897401   4.003527   2.779747   4.087365
    17  C    6.619295   7.288927   4.604069   2.931923   4.390314
    18  C    7.815409   8.393791   5.926461   4.202588   5.617019
    19  H    8.424285   8.951554   6.542143   4.669426   5.765819
    20  H    7.280408   7.782265   5.548335   3.907455   5.608193
    21  H    8.472615   9.070830   6.623308   5.053200   6.556893
    22  N    5.924340   6.502753   3.969846   2.013290   3.373166
    23  H    6.441445   7.093488   4.576329   3.204694   5.063037
    24  H    6.455375   7.039319   4.456771   2.454217   2.954113
    25  H    6.199824   6.657175   4.458174   2.599320   4.050463
    26  O    7.048182   7.893203   5.029242   4.045668   5.156699
    27  H    6.877386   7.770000   4.945845   4.318687   5.320903
    28  O    4.987534   5.828478   2.875075   2.027648   3.422324
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.528056   0.000000
    18  C    2.950127   1.521561   0.000000
    19  H    3.770169   2.301910   1.090588   0.000000
    20  H    3.230165   1.791297   0.984091   1.562578   0.000000
    21  H    3.371288   2.238355   1.079959   1.815549   1.683072
    22  N    2.386567   1.492185   2.389192   2.678883   2.236595
    23  H    1.766461   1.010328   1.724773   2.741961   1.692981
    24  H    2.813679   2.066348   2.828951   2.819195   2.912979
    25  H    3.248839   2.066722   2.350542   2.431091   1.883913
    26  O    1.302138   2.401555   3.452557   4.328134   3.937852
    27  H    1.878842   3.241788   4.388824   5.273937   4.804684
    28  O    1.216898   2.388465   3.894852   4.656223   3.949514
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.387685   0.000000
    23  H    2.088356   2.140435   0.000000
    24  H    3.857204   1.011646   2.942027   0.000000
    25  H    3.375917   1.011477   2.478756   1.620084   0.000000
    26  O    3.502274   3.583740   2.439980   3.921755   4.385796
    27  H    4.428656   4.262844   3.211307   4.591116   5.117174
    28  O    4.432726   2.604134   2.535073   3.046562   3.492773
                   26         27         28
    26  O    0.000000
    27  H    0.964009   0.000000
    28  O    2.208891   2.307674   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.46D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.452671    0.758973   -0.771122
      2          6           0        2.698441   -0.667805   -0.565348
      3          6           0        4.079682   -1.404281   -0.512088
      4          1           0        3.955792   -2.459404   -0.725153
      5          1           0        4.434454   -1.388913    0.512843
      6          1           0        4.872809   -0.973973   -1.105849
      7          7           0        1.528069   -1.347943    0.081574
      8          1           0        2.892973   -0.242847    0.454836
      9          1           0        1.297285   -2.222423   -0.375878
     10          1           0        1.748588   -1.590701    1.035390
     11          8           0        3.389307    1.527493   -1.258721
     12          1           0        4.205719    1.066993   -1.461917
     13          8           0        1.367193    1.261540   -0.480196
     14         29           0       -0.045549   -0.007090    0.186439
     15         17           0        0.074609    0.424915    2.595307
     16          6           0       -2.614043    0.840402   -0.455114
     17          6           0       -2.810325   -0.673311   -0.526538
     18          6           0       -3.633705   -1.886111   -0.934348
     19          1           0       -3.812302   -2.729279   -0.266101
     20          1           0       -2.836338   -2.244703   -1.386070
     21          1           0       -4.417775   -1.739272   -1.662348
     22          7           0       -1.641326   -1.234356    0.211898
     23          1           0       -2.697646   -0.563100   -1.524496
     24          1           0       -1.863409   -1.310754    1.195906
     25          1           0       -1.450633   -2.173489   -0.111755
     26          8           0       -3.643298    1.563488   -0.791780
     27          1           0       -3.407478    2.496140   -0.853912
     28          8           0       -1.502327    1.313314   -0.309227
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7840550      0.2966582      0.2953836
 Leave Link  202 at Tue Jul  6 12:12:38 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1556.4855742358 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2202
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    296.334 Ang**2
 GePol: Cavity volume                                =    303.823 Ang**3
 Leave Link  301 at Tue Jul  6 12:12:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.31D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.94D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 12:12:40 2021, MaxMem=  4294967296 cpu:        24.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 12:12:40 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.992726    0.120386   -0.000060   -0.001306 Ang=  13.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.86767467406    
 Leave Link  401 at Tue Jul  6 12:13:05 2021, MaxMem=  4294967296 cpu:       344.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14546412.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2184.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1178    501.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2184.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.60D-11 for   1939   1500.
 E= -2747.35030944032    
 DIIS: error= 1.01D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.35030944032     IErMin= 1 ErrMin= 1.01D-02
 ErrMax= 1.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-01 BMatP= 2.26D-01
 IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.07D-01 MaxDP=1.73D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.43D-02    CP:  1.95D+00
 E= -2746.05710009874     Delta-E=        1.293209341577 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.19D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.35030944032     IErMin= 1 ErrMin= 1.01D-02
 ErrMax= 5.19D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D+01 BMatP= 2.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D+00 0.201D-01
 Coeff:      0.980D+00 0.201D-01
 Gap=     0.530 Goal=   None    Shift=    0.000
 Gap=     0.372 Goal=   None    Shift=    0.000
 RMSDP=1.66D-01 MaxDP=2.24D+01 DE= 1.29D+00 OVMax= 1.86D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.79D-03    CP:  9.68D-01 -9.49D-03
 E= -2747.38893270715     Delta-E=       -1.331832608411 Rises=F Damp=F
 DIIS: error= 1.85D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.38893270715     IErMin= 3 ErrMin= 1.85D-03
 ErrMax= 1.85D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-02 BMatP= 2.26D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.646D-02 0.281D-01 0.978D+00
 Coeff:     -0.646D-02 0.281D-01 0.978D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.87D-03 MaxDP=4.03D-01 DE=-1.33D+00 OVMax= 1.38D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.64D-03    CP:  9.94D-01  5.73D-03  1.03D+00
 E= -2747.39105621353     Delta-E=       -0.002123506374 Rises=F Damp=F
 DIIS: error= 6.87D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.39105621353     IErMin= 4 ErrMin= 6.87D-04
 ErrMax= 6.87D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-03 BMatP= 1.62D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-01 0.789D-02 0.380D+00 0.632D+00
 Coeff:     -0.203D-01 0.789D-02 0.380D+00 0.632D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.84D-04 MaxDP=3.46D-02 DE=-2.12D-03 OVMax= 5.62D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.35D-04    CP:  9.93D-01  3.45D-03  1.05D+00  9.93D-01
 E= -2747.39156653578     Delta-E=       -0.000510322251 Rises=F Damp=F
 DIIS: error= 3.24D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.39156653578     IErMin= 5 ErrMin= 3.24D-04
 ErrMax= 3.24D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.21D-04 BMatP= 3.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-02-0.106D-02 0.426D-01 0.270D+00 0.695D+00
 Coeff:     -0.618D-02-0.106D-02 0.426D-01 0.270D+00 0.695D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.81D-04 MaxDP=1.55D-02 DE=-5.10D-04 OVMax= 2.78D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.31D-04    CP:  9.94D-01  2.82D-03  1.05D+00  1.01D+00  7.52D-01
 E= -2747.39164629555     Delta-E=       -0.000079759776 Rises=F Damp=F
 DIIS: error= 8.38D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.39164629555     IErMin= 6 ErrMin= 8.38D-05
 ErrMax= 8.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.11D-05 BMatP= 4.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02-0.118D-02-0.132D-01 0.531D-01 0.294D+00 0.669D+00
 Coeff:     -0.122D-02-0.118D-02-0.132D-01 0.531D-01 0.294D+00 0.669D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.24D-05 MaxDP=6.20D-03 DE=-7.98D-05 OVMax= 9.18D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.54D-05    CP:  9.94D-01  2.55D-03  1.05D+00  1.03D+00  8.52D-01
                    CP:  9.48D-01
 E= -2747.39165627231     Delta-E=       -0.000009976759 Rises=F Damp=F
 DIIS: error= 2.38D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.39165627231     IErMin= 7 ErrMin= 2.38D-05
 ErrMax= 2.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.83D-06 BMatP= 4.11D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03-0.146D-03-0.765D-02-0.240D-01-0.183D-01 0.167D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.225D-03-0.146D-03-0.765D-02-0.240D-01-0.183D-01 0.167D+00
 Coeff:      0.883D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.66D-05 MaxDP=7.99D-03 DE=-9.98D-06 OVMax= 3.98D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  9.93D-01  2.42D-03  1.05D+00  1.02D+00  8.32D-01
                    CP:  9.92D-01  1.26D+00
 E= -2747.39165767165     Delta-E=       -0.000001399340 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.39165767165     IErMin= 8 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-07 BMatP= 2.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-03 0.349D-04-0.160D-02-0.116D-01-0.260D-01 0.643D-02
 Coeff-Com:  0.292D+00 0.740D+00
 Coeff:      0.153D-03 0.349D-04-0.160D-02-0.116D-01-0.260D-01 0.643D-02
 Coeff:      0.292D+00 0.740D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.12D-06 MaxDP=9.85D-04 DE=-1.40D-06 OVMax= 2.82D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.14D-06    CP:  9.93D-01  2.38D-03  1.05D+00  1.02D+00  8.34D-01
                    CP:  9.86D-01  1.36D+00  1.09D+00
 E= -2747.39165808154     Delta-E=       -0.000000409885 Rises=F Damp=F
 DIIS: error= 1.41D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.39165808154     IErMin= 9 ErrMin= 1.41D-05
 ErrMax= 1.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-07 BMatP= 5.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.673D-05 0.301D-04 0.132D-02 0.261D-02-0.123D-02-0.360D-01
 Coeff-Com: -0.128D+00 0.168D+00 0.993D+00
 Coeff:     -0.673D-05 0.301D-04 0.132D-02 0.261D-02-0.123D-02-0.360D-01
 Coeff:     -0.128D+00 0.168D+00 0.993D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.23D-03 DE=-4.10D-07 OVMax= 3.71D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.98D-06    CP:  9.93D-01  2.37D-03  1.05D+00  1.02D+00  8.35D-01
                    CP:  9.77D-01  1.43D+00  1.24D+00  1.83D+00
 E= -2747.39165847642     Delta-E=       -0.000000394882 Rises=F Damp=F
 DIIS: error= 1.30D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.39165847642     IErMin=10 ErrMin= 1.30D-05
 ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.58D-07 BMatP= 2.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-04-0.135D-04 0.984D-03 0.373D-02 0.737D-02-0.627D-02
 Coeff-Com: -0.106D+00-0.267D+00 0.235D-01 0.134D+01
 Coeff:     -0.489D-04-0.135D-04 0.984D-03 0.373D-02 0.737D-02-0.627D-02
 Coeff:     -0.106D+00-0.267D+00 0.235D-01 0.134D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=1.64D-03 DE=-3.95D-07 OVMax= 5.13D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  9.93D-01  2.36D-03  1.05D+00  1.02D+00  8.36D-01
                    CP:  9.58D-01  1.50D+00  1.39D+00  2.98D+00  2.26D+00
 E= -2747.39165891631     Delta-E=       -0.000000439890 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.39165891631     IErMin=11 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-07 BMatP= 1.58D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-04-0.393D-04-0.113D-02-0.112D-02 0.502D-02 0.374D-01
 Coeff-Com:  0.924D-01-0.302D+00-0.109D+01 0.552D+00 0.170D+01
 Coeff:     -0.236D-04-0.393D-04-0.113D-02-0.112D-02 0.502D-02 0.374D-01
 Coeff:      0.924D-01-0.302D+00-0.109D+01 0.552D+00 0.170D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=2.23D-03 DE=-4.40D-07 OVMax= 9.63D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  9.93D-01  2.36D-03  1.05D+00  1.02D+00  8.38D-01
                    CP:  9.27D-01  1.60D+00  1.61D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00
 E= -2747.39165950383     Delta-E=       -0.000000587516 Rises=F Damp=F
 DIIS: error= 6.35D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.39165950383     IErMin=12 ErrMin= 6.35D-06
 ErrMax= 6.35D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.06D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04-0.847D-06-0.171D-02-0.294D-02-0.137D-02 0.268D-01
 Coeff-Com:  0.126D+00 0.625D-01-0.534D+00-0.729D+00 0.704D+00 0.135D+01
 Coeff:      0.269D-04-0.847D-06-0.171D-02-0.294D-02-0.137D-02 0.268D-01
 Coeff:      0.126D+00 0.625D-01-0.534D+00-0.729D+00 0.704D+00 0.135D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.90D-05 MaxDP=1.87D-03 DE=-5.88D-07 OVMax= 9.38D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.52D-06    CP:  9.93D-01  2.37D-03  1.05D+00  1.02D+00  8.43D-01
                    CP:  8.96D-01  1.68D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.08D+00
 E= -2747.39165978407     Delta-E=       -0.000000280240 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.39165978407     IErMin=13 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-08 BMatP= 5.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-04 0.120D-04-0.768D-03-0.810D-03-0.946D-03 0.354D-02
 Coeff-Com:  0.325D-01 0.116D+00 0.507D-01-0.486D+00-0.204D+00 0.684D+00
 Coeff-Com:  0.805D+00
 Coeff:      0.238D-04 0.120D-04-0.768D-03-0.810D-03-0.946D-03 0.354D-02
 Coeff:      0.325D-01 0.116D+00 0.507D-01-0.486D+00-0.204D+00 0.684D+00
 Coeff:      0.805D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.41D-06 MaxDP=6.36D-04 DE=-2.80D-07 OVMax= 3.28D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.80D-07    CP:  9.93D-01  2.38D-03  1.05D+00  1.02D+00  8.45D-01
                    CP:  8.87D-01  1.70D+00  1.81D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.45D+00  1.36D+00
 E= -2747.39165981693     Delta-E=       -0.000000032864 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.39165981693     IErMin=14 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.279D-05 0.122D-05 0.766D-04 0.406D-03 0.443D-03-0.327D-02
 Coeff-Com: -0.159D-01-0.435D-02 0.753D-01 0.103D+00-0.154D+00-0.157D+00
 Coeff-Com:  0.105D+00 0.105D+01
 Coeff:      0.279D-05 0.122D-05 0.766D-04 0.406D-03 0.443D-03-0.327D-02
 Coeff:     -0.159D-01-0.435D-02 0.753D-01 0.103D+00-0.154D+00-0.157D+00
 Coeff:      0.105D+00 0.105D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=1.62D-04 DE=-3.29D-08 OVMax= 8.72D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.23D-07    CP:  9.93D-01  2.39D-03  1.05D+00  1.02D+00  8.46D-01
                    CP:  8.84D-01  1.71D+00  1.82D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00  1.44D+00  1.41D+00
 E= -2747.39165982093     Delta-E=       -0.000000003997 Rises=F Damp=F
 DIIS: error= 9.42D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.39165982093     IErMin=15 ErrMin= 9.42D-07
 ErrMax= 9.42D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.64D-10 BMatP= 2.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-05-0.108D-05 0.123D-03 0.136D-03 0.112D-03-0.115D-02
 Coeff-Com: -0.655D-02-0.163D-01 0.670D-02 0.877D-01-0.620D-02-0.127D+00
 Coeff-Com: -0.841D-01 0.257D+00 0.889D+00
 Coeff:     -0.157D-05-0.108D-05 0.123D-03 0.136D-03 0.112D-03-0.115D-02
 Coeff:     -0.655D-02-0.163D-01 0.670D-02 0.877D-01-0.620D-02-0.127D+00
 Coeff:     -0.841D-01 0.257D+00 0.889D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.47D-07 MaxDP=5.95D-05 DE=-4.00D-09 OVMax= 2.53D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.65D-07    CP:  9.93D-01  2.38D-03  1.05D+00  1.02D+00  8.46D-01
                    CP:  8.84D-01  1.71D+00  1.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  1.46D+00  1.59D+00  1.45D+00
 E= -2747.39165982237     Delta-E=       -0.000000001446 Rises=F Damp=F
 DIIS: error= 8.48D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.39165982237     IErMin=16 ErrMin= 8.48D-07
 ErrMax= 8.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.24D-10 BMatP= 8.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-05-0.755D-06 0.782D-06-0.129D-03-0.114D-03 0.102D-02
 Coeff-Com:  0.476D-02-0.234D-02-0.279D-01-0.244D-01 0.633D-01 0.401D-01
 Coeff-Com: -0.658D-01-0.425D+00 0.175D+00 0.126D+01
 Coeff:     -0.233D-05-0.755D-06 0.782D-06-0.129D-03-0.114D-03 0.102D-02
 Coeff:      0.476D-02-0.234D-02-0.279D-01-0.244D-01 0.633D-01 0.401D-01
 Coeff:     -0.658D-01-0.425D+00 0.175D+00 0.126D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.55D-07 MaxDP=7.67D-05 DE=-1.45D-09 OVMax= 3.31D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.28D-07    CP:  9.93D-01  2.38D-03  1.05D+00  1.02D+00  8.46D-01
                    CP:  8.84D-01  1.71D+00  1.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.59D+00  1.47D+00  1.82D+00  2.07D+00
                    CP:  2.09D+00
 E= -2747.39165982419     Delta-E=       -0.000000001815 Rises=F Damp=F
 DIIS: error= 7.01D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.39165982419     IErMin=17 ErrMin= 7.01D-07
 ErrMax= 7.01D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.27D-10 BMatP= 6.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.223D-05 0.947D-06-0.137D-03-0.906D-04-0.256D-04 0.960D-03
 Coeff-Com:  0.562D-02 0.155D-01 0.126D-02-0.812D-01-0.119D-01 0.122D+00
 Coeff-Com:  0.972D-01-0.168D+00-0.922D+00-0.383D+00 0.232D+01
 Coeff:      0.223D-05 0.947D-06-0.137D-03-0.906D-04-0.256D-04 0.960D-03
 Coeff:      0.562D-02 0.155D-01 0.126D-02-0.812D-01-0.119D-01 0.122D+00
 Coeff:      0.972D-01-0.168D+00-0.922D+00-0.383D+00 0.232D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.57D-04 DE=-1.82D-09 OVMax= 7.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.93D-07    CP:  9.93D-01  2.39D-03  1.05D+00  1.02D+00  8.46D-01
                    CP:  8.83D-01  1.71D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.61D+00  1.52D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.39165982715     Delta-E=       -0.000000002965 Rises=F Damp=F
 DIIS: error= 4.67D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.39165982715     IErMin=18 ErrMin= 4.67D-07
 ErrMax= 4.67D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-05 0.509D-06-0.233D-04 0.411D-04-0.590D-04-0.665D-03
 Coeff-Com: -0.127D-02 0.725D-02 0.249D-01-0.929D-02-0.538D-01 0.343D-02
 Coeff-Com:  0.824D-01 0.295D+00-0.350D+00-0.111D+01 0.573D+00 0.154D+01
 Coeff:      0.283D-05 0.509D-06-0.233D-04 0.411D-04-0.590D-04-0.665D-03
 Coeff:     -0.127D-02 0.725D-02 0.249D-01-0.929D-02-0.538D-01 0.343D-02
 Coeff:      0.824D-01 0.295D+00-0.350D+00-0.111D+01 0.573D+00 0.154D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.53D-04 DE=-2.96D-09 OVMax= 7.25D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.96D-07    CP:  9.93D-01  2.39D-03  1.05D+00  1.02D+00  8.47D-01
                    CP:  8.83D-01  1.71D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.64D+00  1.57D+00  2.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.76D+00
 E= -2747.39165982873     Delta-E=       -0.000000001574 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.39165982873     IErMin=19 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.90D-11 BMatP= 2.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-06-0.173D-06 0.751D-04 0.499D-04-0.101D-03-0.963D-03
 Coeff-Com: -0.356D-02-0.412D-02 0.122D-01 0.332D-01-0.171D-01-0.577D-01
 Coeff-Com: -0.105D-01 0.200D+00 0.312D+00-0.234D+00-0.924D+00 0.545D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.345D-06-0.173D-06 0.751D-04 0.499D-04-0.101D-03-0.963D-03
 Coeff:     -0.356D-02-0.412D-02 0.122D-01 0.332D-01-0.171D-01-0.577D-01
 Coeff:     -0.105D-01 0.200D+00 0.312D+00-0.234D+00-0.924D+00 0.545D+00
 Coeff:      0.115D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.78D-07 MaxDP=8.97D-05 DE=-1.57D-09 OVMax= 4.30D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  9.93D-01  2.39D-03  1.05D+00  1.02D+00  8.47D-01
                    CP:  8.83D-01  1.72D+00  1.84D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.66D+00  1.60D+00  2.91D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.58D+00
 E= -2747.39165982903     Delta-E=       -0.000000000302 Rises=F Damp=F
 DIIS: error= 7.02D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39165982903     IErMin=20 ErrMin= 7.02D-08
 ErrMax= 7.02D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-12 BMatP= 6.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.623D-06-0.118D-06 0.153D-04-0.194D-05-0.624D-05 0.253D-04
 Coeff-Com: -0.184D-03-0.151D-02-0.293D-02 0.534D-02 0.736D-02-0.680D-02
 Coeff-Com: -0.175D-01-0.345D-01 0.101D+00 0.187D+00-0.204D+00-0.247D+00
 Coeff-Com:  0.124D+00 0.109D+01
 Coeff:     -0.623D-06-0.118D-06 0.153D-04-0.194D-05-0.624D-05 0.253D-04
 Coeff:     -0.184D-03-0.151D-02-0.293D-02 0.534D-02 0.736D-02-0.680D-02
 Coeff:     -0.175D-01-0.345D-01 0.101D+00 0.187D+00-0.204D+00-0.247D+00
 Coeff:      0.124D+00 0.109D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=2.02D-05 DE=-3.02D-10 OVMax= 9.75D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.39165982908     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 4.12D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39165982908     IErMin=20 ErrMin= 4.12D-08
 ErrMax= 4.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-12 BMatP= 9.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.705D-07-0.104D-04-0.110D-04 0.177D-04 0.192D-03 0.618D-03
 Coeff-Com:  0.249D-03-0.343D-02-0.424D-02 0.524D-02 0.882D-02-0.295D-02
 Coeff-Com: -0.451D-01-0.255D-01 0.925D-01 0.105D+00-0.159D+00-0.175D+00
 Coeff-Com:  0.260D+00 0.943D+00
 Coeff:     -0.705D-07-0.104D-04-0.110D-04 0.177D-04 0.192D-03 0.618D-03
 Coeff:      0.249D-03-0.343D-02-0.424D-02 0.524D-02 0.882D-02-0.295D-02
 Coeff:     -0.451D-01-0.255D-01 0.925D-01 0.105D+00-0.159D+00-0.175D+00
 Coeff:      0.260D+00 0.943D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.33D-08 MaxDP=4.84D-06 DE=-5.28D-11 OVMax= 2.11D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.49D-08    CP:  1.00D+00
 E= -2747.39165982917     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 3.19D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.39165982917     IErMin=20 ErrMin= 3.19D-08
 ErrMax= 3.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-12 BMatP= 3.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-05 0.836D-06 0.246D-04 0.707D-04 0.230D-03 0.384D-03
 Coeff-Com: -0.373D-03-0.244D-02-0.543D-03 0.462D-02 0.397D-02-0.435D-02
 Coeff-Com: -0.408D-01-0.315D-01 0.105D+00 0.303D-01-0.106D+00-0.274D+00
 Coeff-Com:  0.349D+00 0.966D+00
 Coeff:     -0.946D-05 0.836D-06 0.246D-04 0.707D-04 0.230D-03 0.384D-03
 Coeff:     -0.373D-03-0.244D-02-0.543D-03 0.462D-02 0.397D-02-0.435D-02
 Coeff:     -0.408D-01-0.315D-01 0.105D+00 0.303D-01-0.106D+00-0.274D+00
 Coeff:      0.349D+00 0.966D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=4.22D-06 DE=-8.37D-11 OVMax= 1.27D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.34D-08    CP:  1.00D+00  1.28D+00
 E= -2747.39165982907     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 2.65D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.39165982917     IErMin=20 ErrMin= 2.65D-08
 ErrMax= 2.65D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.71D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-05-0.654D-05-0.215D-04 0.247D-05 0.116D-03 0.520D-03
 Coeff-Com: -0.103D-03-0.107D-02-0.457D-03 0.184D-02 0.921D-02 0.714D-03
 Coeff-Com: -0.226D-01-0.191D-01 0.387D-01 0.469D-01-0.633D-01-0.324D+00
 Coeff-Com: -0.120D+00 0.145D+01
 Coeff:     -0.105D-05-0.654D-05-0.215D-04 0.247D-05 0.116D-03 0.520D-03
 Coeff:     -0.103D-03-0.107D-02-0.457D-03 0.184D-02 0.921D-02 0.714D-03
 Coeff:     -0.226D-01-0.191D-01 0.387D-01 0.469D-01-0.633D-01-0.324D+00
 Coeff:     -0.120D+00 0.145D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.64D-08 MaxDP=2.00D-06 DE= 9.28D-11 OVMax= 1.51D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.36D+00  1.46D+00
 E= -2747.39165982911     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.14D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.39165982917     IErMin=20 ErrMin= 2.14D-08
 ErrMax= 2.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.86D-13 BMatP= 7.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-05 0.241D-05-0.408D-05 0.111D-03 0.125D-03-0.608D-03
 Coeff-Com:  0.575D-04 0.700D-03 0.163D-03-0.252D-02-0.438D-03 0.129D-01
 Coeff-Com: -0.162D-02-0.275D-01 0.877D-02 0.119D+00-0.443D-01-0.383D+00
 Coeff-Com: -0.410D+00 0.173D+01
 Coeff:     -0.124D-05 0.241D-05-0.408D-05 0.111D-03 0.125D-03-0.608D-03
 Coeff:      0.575D-04 0.700D-03 0.163D-03-0.252D-02-0.438D-03 0.129D-01
 Coeff:     -0.162D-02-0.275D-01 0.877D-02 0.119D+00-0.443D-01-0.383D+00
 Coeff:     -0.410D+00 0.173D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.15D-06 DE=-3.82D-11 OVMax= 1.71D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.79D-09    CP:  1.00D+00  1.42D+00  1.82D+00  1.48D+00
 E= -2747.39165982910     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.39165982917     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-13 BMatP= 4.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-04 0.810D-05-0.474D-04-0.408D-03-0.331D-04 0.977D-03
 Coeff-Com:  0.431D-03-0.179D-02-0.901D-02 0.258D-03 0.257D-01 0.124D-01
 Coeff-Com: -0.451D-01-0.316D-01 0.111D+00 0.261D+00-0.618D-01-0.152D+01
 Coeff-Com:  0.714D+00 0.154D+01
 Coeff:      0.145D-04 0.810D-05-0.474D-04-0.408D-03-0.331D-04 0.977D-03
 Coeff:      0.431D-03-0.179D-02-0.901D-02 0.258D-03 0.257D-01 0.124D-01
 Coeff:     -0.451D-01-0.316D-01 0.111D+00 0.261D+00-0.618D-01-0.152D+01
 Coeff:      0.714D+00 0.154D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=1.55D-06 DE= 1.36D-11 OVMax= 2.29D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  1.00D+00  1.52D+00  2.20D+00  2.14D+00  1.93D+00
 E= -2747.39165982910     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 7.01D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.39165982917     IErMin=20 ErrMin= 7.01D-09
 ErrMax= 7.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.48D-14 BMatP= 2.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.467D-05-0.701D-05-0.833D-04 0.195D-03 0.741D-04-0.147D-03
 Coeff-Com: -0.439D-03-0.967D-03-0.726D-04 0.259D-04 0.527D-02 0.152D-02
 Coeff-Com: -0.140D-01-0.281D-01 0.834D-01 0.170D+00-0.182D+00-0.608D+00
 Coeff-Com:  0.362D+00 0.121D+01
 Coeff:      0.467D-05-0.701D-05-0.833D-04 0.195D-03 0.741D-04-0.147D-03
 Coeff:     -0.439D-03-0.967D-03-0.726D-04 0.259D-04 0.527D-02 0.152D-02
 Coeff:     -0.140D-01-0.281D-01 0.834D-01 0.170D+00-0.182D+00-0.608D+00
 Coeff:      0.362D+00 0.121D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.59D-06 DE=-7.28D-12 OVMax= 1.22D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.56D-09    CP:  1.00D+00  1.58D+00  2.23D+00  2.44D+00  2.11D+00
                    CP:  1.97D+00
 E= -2747.39165982914     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 2.71D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.39165982917     IErMin=20 ErrMin= 2.71D-09
 ErrMax= 2.71D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-14 BMatP= 8.48D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-04 0.323D-04-0.715D-04-0.198D-03 0.140D-03 0.573D-03
 Coeff-Com:  0.173D-02-0.165D-02-0.753D-02 0.154D-02 0.128D-01 0.164D-02
 Coeff-Com: -0.411D-01-0.425D-01 0.804D-01 0.356D+00-0.399D+00-0.340D+00
 Coeff-Com:  0.406D+00 0.971D+00
 Coeff:      0.109D-04 0.323D-04-0.715D-04-0.198D-03 0.140D-03 0.573D-03
 Coeff:      0.173D-02-0.165D-02-0.753D-02 0.154D-02 0.128D-01 0.164D-02
 Coeff:     -0.411D-01-0.425D-01 0.804D-01 0.356D+00-0.399D+00-0.340D+00
 Coeff:      0.406D+00 0.971D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.80D-09 MaxDP=9.39D-07 DE=-3.73D-11 OVMax= 4.71D-07

 Error on total polarization charges =  0.01522
 SCF Done:  E(UBHandHLYP) =  -2747.39165983     A.U. after   27 cycles
            NFock= 27  Conv=0.58D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739354942281D+03 PE=-9.619610846755D+03 EE= 2.576378670410D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 12:18:50 2021, MaxMem=  4294967296 cpu:      4818.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14401611D+03


 **** Warning!!: The largest beta MO coefficient is  0.14376591D+03

 Leave Link  801 at Tue Jul  6 12:18:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 12:19:02 2021, MaxMem=  4294967296 cpu:       163.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 12:19:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 12:24:27 2021, MaxMem=  4294967296 cpu:      4499.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 2.01D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 7.33D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-01 7.57D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-03 6.26D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-05 8.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-07 4.21D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-09 3.94D-06.
     37 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.84D-11 2.81D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D-13 2.33D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.51D-15 3.77D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.81D-16 2.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   635 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      158.51 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 12:57:34 2021, MaxMem=  4294967296 cpu:     27997.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Tue Jul  6 12:57:51 2021, MaxMem=  4294967296 cpu:       238.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 12:57:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 13:01:47 2021, MaxMem=  4294967296 cpu:      3344.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.13421777D-01-4.21857421D+00-4.31655389D+00
 Polarizability= 1.77372036D+02 1.31833930D+00 1.60758967D+02
                 2.28377254D+00-1.55751605D+00 1.37387096D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.021378381   -0.043094875   -0.001587996
      2        6          -0.024447787    0.101151301    0.006254390
      3        6           0.009932767   -0.004298457   -0.009841120
      4        1           0.000787162   -0.011029757    0.001810627
      5        1          -0.000374685   -0.000541234    0.001788279
      6        1           0.003861604   -0.008201322   -0.000217080
      7        7           0.009635769   -0.033409876   -0.011939552
      8        1          -0.014890106   -0.002158231    0.009981514
      9        1           0.000593509   -0.002998023    0.003516592
     10        1          -0.000590540    0.000309543   -0.001945916
     11        8          -0.001501423    0.007104327    0.001797438
     12        1           0.000324916   -0.001619542   -0.000679932
     13        8          -0.002663628   -0.000405079    0.000168038
     14       29          -0.003246594   -0.000298061    0.003704842
     15       17          -0.000623156   -0.000146819   -0.000504232
     16        6           0.041547079    0.019576110   -0.007633369
     17        6          -0.031869400    0.052070802    0.012350497
     18        6           0.073867688    0.050661592    0.001527135
     19        1           0.016827982    0.017879499    0.018125633
     20        1          -0.052233342   -0.065559684   -0.050768394
     21        1           0.002940207    0.004208082    0.003841231
     22        7          -0.003962730   -0.012124297    0.006684575
     23        1          -0.044495211   -0.073617325    0.013981461
     24        1           0.004638019   -0.000076493   -0.000787904
     25        1          -0.002052829    0.001977555    0.002462913
     26        8           0.001972424    0.003081814   -0.000422554
     27        1          -0.000889517   -0.001729735   -0.000578706
     28        8          -0.004466558    0.003288183   -0.001088408
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.101151301 RMS     0.023890274
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 13:01:48 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.077490853 RMS     0.010899832
 Search for a local minimum.
 Step number   4 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10900D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00174  -0.00036   0.00007   0.00102   0.00162
     Eigenvalues ---    0.00252   0.00422   0.00472   0.00645   0.00793
     Eigenvalues ---    0.00880   0.00968   0.01139   0.01351   0.01587
     Eigenvalues ---    0.01705   0.01944   0.02589   0.03026   0.03182
     Eigenvalues ---    0.03392   0.03492   0.03813   0.03879   0.04162
     Eigenvalues ---    0.04332   0.04606   0.04959   0.05026   0.05204
     Eigenvalues ---    0.05659   0.05850   0.06279   0.06457   0.06897
     Eigenvalues ---    0.07616   0.07826   0.08685   0.10148   0.10333
     Eigenvalues ---    0.11207   0.11452   0.12048   0.13104   0.14069
     Eigenvalues ---    0.14499   0.15842   0.16180   0.16799   0.17788
     Eigenvalues ---    0.20631   0.20915   0.21179   0.24688   0.26563
     Eigenvalues ---    0.27935   0.28271   0.30910   0.31778   0.32295
     Eigenvalues ---    0.34805   0.35413   0.35951   0.36962   0.37756
     Eigenvalues ---    0.37920   0.46666   0.47092   0.47132   0.47894
     Eigenvalues ---    0.49315   0.50530   0.51240   0.53643   0.55006
     Eigenvalues ---    0.56413   0.76454   0.81318
 Eigenvalue     1 is  -1.74D-03 should be greater than     0.000000 Eigenvector:
                          D19       D16       D13       D17       D18
   1                    0.35636   0.35057   0.33887   0.33249   0.32933
                          D14       D15       D11       D12       A4
   1                    0.32670   0.32354   0.31500   0.31184   0.02670
 Eigenvalue     2 is  -3.64D-04 should be greater than     0.000000 Eigenvector:
                          D36       D40       D32       D57       D47
   1                    0.39194   0.38165   0.37653  -0.21591   0.18568
                          D46       D45       D50       D35       D49
   1                    0.17502   0.17103   0.16983   0.16826   0.15917
 RFO step:  Lambda=-8.69794941D-02 EMin=-1.74293279D-03
 Quintic linear search produced a step of  0.28907.
 Iteration  1 RMS(Cart)=  0.10972953 RMS(Int)=  0.04331655
 Iteration  2 RMS(Cart)=  0.04153065 RMS(Int)=  0.00509646
 Iteration  3 RMS(Cart)=  0.00342421 RMS(Int)=  0.00387302
 Iteration  4 RMS(Cart)=  0.00002603 RMS(Int)=  0.00387294
 Iteration  5 RMS(Cart)=  0.00000007 RMS(Int)=  0.00387294
 ITry= 1 IFail=0 DXMaxC= 5.43D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.76342   0.00755  -0.01211   0.04011   0.03079   2.79421
    R2        2.46800  -0.00087   0.00095  -0.00470  -0.00375   2.46426
    R3        2.32634  -0.00418   0.00250  -0.01147  -0.00848   2.31786
    R4        2.95974  -0.00915   0.00397  -0.04980  -0.04584   2.91390
    R5        2.83513  -0.00671   0.00646  -0.05179  -0.04341   2.79173
    R6        2.12054   0.00536  -0.00240   0.00946   0.00707   2.12761
    R7        2.04757   0.00031  -0.00016   0.00365   0.00349   2.05106
    R8        2.04979  -0.00030  -0.00024  -0.00215  -0.00238   2.04741
    R9        2.04122   0.00216  -0.00110   0.00611   0.00501   2.04623
   R10        1.91529  -0.00163   0.00100  -0.00452  -0.00352   1.91177
   R11        1.90603   0.00091  -0.00070   0.00163   0.00092   1.90695
   R12        3.91185   0.00069   0.00312  -0.02605  -0.02445   3.88740
   R13        1.81244   0.00048  -0.00013  -0.00010  -0.00023   1.81221
   R14        3.80284  -0.00111   0.00277   0.01135   0.01192   3.81477
   R15        4.63030  -0.00017   0.00063   0.00932   0.00995   4.64025
   R16        3.80457   0.00166  -0.00773   0.03521   0.02755   3.83212
   R17        3.83170  -0.00160  -0.00041  -0.02135  -0.02225   3.80945
   R18        2.88761  -0.01102   0.00449  -0.05255  -0.04870   2.83891
   R19        2.46068   0.00006   0.00063  -0.00301  -0.00237   2.45831
   R20        2.29960   0.00457  -0.00097   0.00970   0.00832   2.30793
   R21        2.87533   0.00829   0.04079  -0.03854  -0.00060   2.87474
   R22        3.38506   0.03774   0.13235   0.10870   0.23782   3.62288
   R23        2.81982  -0.00497   0.00414  -0.03251  -0.02681   2.79301
   R24        1.90924   0.07656  -0.02474   0.14034   0.11560   2.02485
   R25        2.06091  -0.00079   0.00129  -0.00732  -0.00603   2.05488
   R26        1.85966   0.07749  -0.02468   0.16067   0.14591   2.00557
   R27        2.04083   0.00010  -0.00080   0.00011  -0.00069   2.04014
   R28        1.91173   0.00069   0.00009   0.00170   0.00179   1.91352
   R29        1.91141  -0.00257   0.00047  -0.00383  -0.00335   1.90806
   R30        1.82171  -0.00020   0.00004   0.00009   0.00013   1.82184
    A1        2.10150  -0.00001   0.00091   0.00987   0.00998   2.11148
    A2        2.10977   0.00124  -0.00165  -0.00760  -0.00817   2.10160
    A3        2.07187  -0.00125   0.00074  -0.00252  -0.00253   2.06935
    A4        2.22912   0.00276   0.02406   0.03998   0.05645   2.28557
    A5        1.95183  -0.00141   0.00838   0.00166   0.00443   1.95626
    A6        1.35674   0.00310  -0.01406   0.05392   0.03800   1.39474
    A7        2.04894   0.00481  -0.02293   0.01802  -0.01485   2.03409
    A8        1.56507   0.00164   0.01317   0.02401   0.03735   1.60242
    A9        1.48559   0.01371   0.02732   0.09896   0.12905   1.61464
   A10        1.92877  -0.00153  -0.00277   0.01868   0.01480   1.94357
   A11        1.89010   0.00351   0.04012  -0.03315   0.00714   1.89724
   A12        2.02809  -0.00782  -0.02655  -0.02459  -0.05141   1.97669
   A13        1.81007   0.00457  -0.01120   0.04679   0.03487   1.84494
   A14        1.94313  -0.00067   0.00799  -0.02078  -0.01408   1.92905
   A15        1.84793   0.00387  -0.00420   0.02085   0.01763   1.86556
   A16        1.95428   0.00071   0.00464  -0.00021   0.00433   1.95861
   A17        1.92444  -0.00225   0.00040  -0.01070  -0.00927   1.91517
   A18        1.89781   0.00155  -0.00684   0.01814   0.00963   1.90744
   A19        1.84309   0.00078  -0.00156   0.00694   0.00516   1.84825
   A20        1.99176  -0.00164   0.00037  -0.00328  -0.00055   1.99121
   A21        1.84855   0.00070   0.00318  -0.01290  -0.01115   1.83740
   A22        1.99001  -0.00027  -0.00020   0.00182   0.00162   1.99163
   A23        2.02633  -0.00101  -0.00048  -0.00867  -0.01554   2.01079
   A24        1.42821   0.00044   0.00155   0.00006   0.00413   1.43234
   A25        1.69786  -0.00121  -0.00320  -0.04646  -0.04893   1.64894
   A26        1.78066   0.00064   0.00015   0.02018   0.01822   1.79888
   A27        2.84241  -0.00002   0.00764   0.06501   0.07298   2.91540
   A28        1.75188   0.00247   0.00186   0.05328   0.05475   1.80663
   A29        2.80814  -0.00313  -0.00613  -0.07913  -0.08407   2.72407
   A30        1.58367  -0.00118   0.00023  -0.01977  -0.00815   1.57552
   A31        1.70511   0.00049   0.00409   0.02541   0.02960   1.73471
   A32        1.73224   0.00121  -0.00445  -0.02600  -0.03089   1.70136
   A33        1.40056  -0.00067  -0.00146   0.00064  -0.00570   1.39486
   A34        2.02247  -0.00095   0.00256   0.00543   0.00732   2.02979
   A35        2.10357  -0.00052  -0.00516  -0.00314  -0.00783   2.09575
   A36        2.13804   0.00172  -0.00073   0.00292   0.00133   2.13936
   A37        2.62932  -0.02353   0.01889  -0.11414  -0.08603   2.54329
   A38        2.67542  -0.00809   0.05472   0.00848   0.06687   2.74229
   A39        1.82213   0.00414  -0.00565   0.02581   0.01305   1.83518
   A40        1.49451  -0.00551   0.02657  -0.00886   0.03050   1.52500
   A41        1.83059   0.01891  -0.01339   0.08379   0.06335   1.89394
   A42        1.45309   0.01019  -0.01866   0.07957   0.07136   1.52445
   A43        1.48971   0.00309  -0.02167   0.05748   0.03044   1.52015
   A44        1.18462  -0.00411   0.02891  -0.00213   0.03989   1.22451
   A45        2.02913  -0.01620   0.00474  -0.11610  -0.11433   1.91479
   A46        2.14199  -0.01562  -0.04325  -0.06935  -0.11979   2.02220
   A47        2.05463   0.00126   0.01508  -0.02142  -0.01542   2.03921
   A48        1.70342   0.01277  -0.02151   0.08020   0.07213   1.77555
   A49        1.98152   0.00642   0.00812   0.02143   0.01706   1.99858
   A50        1.90538   0.00795  -0.00065   0.01720   0.01846   1.92384
   A51        1.96654  -0.00122   0.00123  -0.02620  -0.01943   1.94711
   A52        1.80528   0.00311   0.00032   0.02070   0.01737   1.82264
   A53        1.99600  -0.00161  -0.00043   0.00418   0.00392   1.99991
   A54        1.91534  -0.00321  -0.00130  -0.00175  -0.00235   1.91299
   A55        1.91606   0.00313  -0.00012   0.00909   0.00505   1.92111
   A56        1.85720  -0.00042   0.00018  -0.00462  -0.00340   1.85381
   A57        1.93965  -0.00117   0.00001  -0.00322  -0.00322   1.93644
   A58        2.01816  -0.00088   0.00233  -0.00520  -0.00017   2.01799
    D1        0.29511  -0.01262  -0.01238  -0.08389  -0.10028   0.19484
    D2        3.07835   0.00821   0.00781   0.11192   0.12184  -3.08300
    D3        1.68946  -0.00891  -0.01396  -0.02223  -0.03593   1.65353
    D4       -2.83653  -0.00929  -0.00741  -0.05450  -0.06793  -2.90445
    D5       -0.05329   0.01154   0.01279   0.14131   0.15419   0.10090
    D6       -1.44218  -0.00558  -0.00899   0.00716  -0.00358  -1.44576
    D7        0.01040   0.00305   0.00436   0.08644   0.08988   0.10028
    D8       -3.14094  -0.00020  -0.00049   0.05766   0.05809  -3.08285
    D9       -0.05607  -0.00747  -0.00963  -0.12287  -0.13108  -0.18715
   D10        3.09531  -0.00420  -0.00474  -0.09404  -0.09957   2.99574
   D11       -2.76464   0.01411   0.04183   0.46204   0.50577  -2.25887
   D12        1.54691   0.00756   0.03528   0.41496   0.45180   1.99871
   D13       -0.52895   0.00504   0.02562   0.42875   0.45697  -0.07198
   D14        0.75242  -0.00661   0.01242   0.25939   0.27145   1.02387
   D15       -1.21921  -0.01316   0.00587   0.21231   0.21748  -1.00173
   D16        2.98811  -0.01568  -0.00380   0.22609   0.22265  -3.07243
   D17        2.22423   0.00943   0.05474   0.38248   0.43530   2.65954
   D18        0.25260   0.00288   0.04819   0.33540   0.38134   0.63394
   D19       -1.82326   0.00036   0.03853   0.34918   0.38650  -1.43675
   D20        2.34344  -0.00977  -0.01078  -0.07390  -0.08285   2.26059
   D21       -1.89312  -0.00981  -0.00961  -0.07227  -0.07973  -1.97285
   D22        0.12645  -0.00933  -0.00950  -0.08329  -0.09278   0.03366
   D23       -1.11596   0.00841   0.01966   0.10519   0.12005  -0.99592
   D24        0.93067   0.00837   0.02084   0.10682   0.12316   1.05383
   D25        2.95023   0.00885   0.02094   0.09579   0.11011   3.06034
   D26       -2.63600  -0.00008  -0.01642   0.02825   0.01196  -2.62404
   D27       -0.58937  -0.00012  -0.01524   0.02987   0.01508  -0.57430
   D28        1.43019   0.00036  -0.01514   0.01885   0.00202   1.43221
   D29       -0.12017   0.00458   0.00498   0.02268   0.02737  -0.09281
   D30       -1.85681   0.00187   0.00252  -0.03721  -0.03448  -1.89129
   D31        2.68957   0.00155  -0.00099  -0.05583  -0.05578   2.63380
   D32        1.01571   0.00175  -0.00076  -0.16000  -0.16167   0.85404
   D33       -2.31554   0.00363   0.00402   0.01093   0.01427  -2.30127
   D34        2.23100   0.00092   0.00156  -0.04896  -0.04757   2.18343
   D35        0.49421   0.00060  -0.00195  -0.06758  -0.06887   0.42533
   D36       -1.17966   0.00080  -0.00172  -0.17175  -0.17477  -1.35443
   D37        1.94784   0.00311   0.00372   0.01240   0.01532   1.96316
   D38        0.21121   0.00040   0.00126  -0.04749  -0.04653   0.16468
   D39       -1.52559   0.00008  -0.00225  -0.06612  -0.06782  -1.59342
   D40        3.08373   0.00028  -0.00202  -0.17028  -0.17372   2.91001
   D41        0.10328   0.00099   0.00273   0.05087   0.05403   0.15731
   D42        1.77813  -0.00048  -0.00052  -0.00339  -0.00243   1.77570
   D43       -1.69811  -0.00064   0.00086   0.03006   0.03310  -1.66501
   D44       -2.76770   0.00064  -0.00493  -0.03122  -0.03354  -2.80125
   D45       -2.52007  -0.00219   0.00097  -0.06964  -0.06658  -2.58665
   D46        1.69604   0.00037   0.00171  -0.06703  -0.06439   1.63165
   D47       -0.31594  -0.00026   0.00150  -0.07620  -0.07305  -0.38899
   D48       -0.77741  -0.00114   0.00198  -0.06632  -0.06369  -0.84111
   D49       -2.84448   0.00142   0.00273  -0.06370  -0.06150  -2.90599
   D50        1.42671   0.00079   0.00252  -0.07288  -0.07016   1.35656
   D51        2.03210  -0.00116   0.00329  -0.03097  -0.02627   2.00583
   D52       -0.03497   0.00140   0.00403  -0.02836  -0.02408  -0.05905
   D53       -2.04695   0.00077   0.00382  -0.03753  -0.03274  -2.07969
   D54        0.31948  -0.00225   0.00860  -0.00058   0.01074   0.33022
   D55       -1.74759   0.00031   0.00934   0.00203   0.01293  -1.73466
   D56        2.52360  -0.00032   0.00913  -0.00715   0.00428   2.52788
   D57        1.65859   0.00089   0.00384   0.10125   0.10588   1.76447
   D58        2.77328  -0.00169  -0.00110  -0.07224  -0.07513   2.69815
   D59       -1.75346   0.00067   0.00063  -0.02267  -0.02224  -1.77570
   D60       -0.07277   0.00088   0.00529   0.00750   0.01219  -0.06058
   D61        0.16713  -0.01174  -0.00538  -0.07230  -0.06982   0.09730
   D62        1.47593  -0.00801   0.00877  -0.14805  -0.14517   1.33075
   D63       -2.90624   0.00083   0.00063   0.05563   0.05592  -2.85032
   D64        1.35221   0.01877  -0.01067   0.17675   0.16575   1.51796
   D65       -2.77084  -0.01329   0.01629  -0.10011  -0.07442  -2.84526
   D66       -1.46204  -0.00956   0.03045  -0.17586  -0.14977  -1.61181
   D67        0.43898  -0.00072   0.02231   0.02783   0.05132   0.49030
   D68       -1.58576   0.01723   0.01101   0.14895   0.16116  -1.42460
   D69       -2.98885   0.00100   0.01468  -0.00259   0.01288  -2.97597
   D70       -0.05530   0.00228  -0.00782   0.02506   0.01646  -0.03884
   D71       -0.20031   0.00021  -0.01818  -0.01749  -0.03683  -0.23715
   D72       -3.12447  -0.00110   0.00476  -0.04741  -0.04234   3.11638
   D73       -2.34074   0.02718   0.08756   0.23298   0.30817  -2.03257
   D74        0.29316   0.01139   0.03090   0.08363   0.11143   0.40459
   D75        0.73248   0.01431   0.08164   0.10369   0.17905   0.91153
   D76       -2.91681  -0.00148   0.02498  -0.04566  -0.01769  -2.93450
   D77        2.74730  -0.00011   0.08075   0.00212   0.08250   2.82979
   D78       -0.90200  -0.01591   0.02409  -0.14723  -0.11425  -1.01624
   D79       -0.45966   0.00135  -0.01731  -0.01325  -0.03368  -0.49334
   D80        1.54177   0.00246  -0.01700  -0.00420  -0.02515   1.51663
   D81       -2.70605   0.00190  -0.01761  -0.00552  -0.02770  -2.73375
   D82        2.71652   0.00933  -0.01516   0.05931   0.04648   2.76300
   D83       -1.56524   0.01044  -0.01485   0.06836   0.05502  -1.51022
   D84        0.47013   0.00988  -0.01546   0.06704   0.05246   0.52259
   D85        2.24122  -0.00468   0.03091   0.02983   0.06478   2.30601
   D86       -2.04053  -0.00357   0.03121   0.03888   0.07332  -1.96722
   D87       -0.00517  -0.00413   0.03060   0.03756   0.07076   0.06560
   D88        1.15009  -0.00738   0.01154  -0.04250  -0.02600   1.12409
   D89       -3.13167  -0.00627   0.01185  -0.03345  -0.01746   3.13405
   D90       -1.09630  -0.00682   0.01124  -0.03477  -0.02002  -1.11632
         Item               Value     Threshold  Converged?
 Maximum Force            0.077491     0.000450     NO 
 RMS     Force            0.010900     0.000300     NO 
 Maximum Displacement     0.542968     0.001800     NO 
 RMS     Displacement     0.131833     0.001200     NO 
 Predicted change in Energy=-7.305273D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 13:01:53 2021, MaxMem=  4294967296 cpu:        78.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.315004   -0.972457    0.798484
      2          6           0       -2.676859   -0.562093   -0.575205
      3          6           0       -4.019246   -0.632849   -1.330626
      4          1           0       -3.901731   -1.101766   -2.302401
      5          1           0       -4.358747    0.376320   -1.531044
      6          1           0       -4.802691   -1.121877   -0.765325
      7          7           0       -1.581471    0.170715   -1.242729
      8          1           0       -3.005680    0.350524   -0.003699
      9          1           0       -1.373005   -0.204221   -2.158933
     10          1           0       -1.855280    1.130349   -1.392536
     11          8           0       -3.130952   -1.687009    1.522457
     12          1           0       -3.915554   -1.979568    1.055071
     13          8           0       -1.255001   -0.607998    1.296489
     14         29           0        0.042359    0.260772    0.016961
     15         17           0       -0.209934    2.658260    0.483810
     16          6           0        2.667453   -0.180428    0.790837
     17          6           0        2.807578   -0.324091   -0.697985
     18          6           0        3.732306   -0.712178   -1.841861
     19          1           0        3.985460    0.083806   -2.538103
     20          1           0        2.978907   -1.234809   -2.376284
     21          1           0        4.549832   -1.375942   -1.603969
     22          7           0        1.612671    0.336514   -1.263912
     23          1           0        2.613939   -1.369632   -0.565828
     24          1           0        1.794907    1.325608   -1.381493
     25          1           0        1.420306   -0.026353   -2.186312
     26          8           0        3.743955   -0.381127    1.493087
     27          1           0        3.539781   -0.415994    2.434652
     28          8           0        1.558659   -0.097538    1.296097
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.478635   0.000000
     3  C    2.748251   1.541970   0.000000
     4  H    3.485673   2.185124   1.085375   0.000000
     5  H    3.379761   2.150115   1.083444   1.728755   0.000000
     6  H    2.942178   2.206506   1.082821   1.781779   1.740117
     7  N    2.451829   1.477318   2.568305   2.850565   2.799761
     8  H    1.694346   1.125883   1.937801   2.862881   2.040647
     9  H    3.197478   2.082378   2.805781   2.687123   3.105790
    10  H    3.071435   2.051190   2.792033   3.161987   2.618223
    11  O    1.304029   2.423185   3.168659   3.945396   3.884414
    12  H    1.908368   2.490262   2.741524   3.470352   3.526275
    13  O    1.226559   2.350963   3.813581   4.494552   4.312431
    14  Cu   2.772868   2.902053   4.371634   4.774076   4.666841
    15  Cl   4.208616   4.192601   5.351115   5.960716   5.145827
    16  C    5.045022   5.529322   7.029739   7.319233   7.420821
    17  C    5.375932   5.490971   6.863023   6.942173   7.248502
    18  C    6.603721   6.534855   7.768797   7.657833   8.169857
    19  H    7.207243   6.975432   8.126925   7.979281   8.409847
    20  H    6.178468   5.973618   7.101401   6.882321   7.559850
    21  H    7.284267   7.344778   8.605579   8.484804   9.079566
    22  N    4.625313   4.436426   5.715121   5.792732   5.977523
    23  H    5.129676   5.352079   6.717656   6.748437   7.252471
    24  H    5.188909   4.920386   6.135350   6.260344   6.228240
    25  H    4.874081   4.435024   5.539743   5.430844   5.830006
    26  O    6.127245   6.748143   8.264624   8.566304   8.681755
    27  H    6.104523   6.908487   8.447676   8.847941   8.873626
    28  O    4.002296   4.653729   6.188640   6.616157   6.575178
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.503565   0.000000
     8  H    2.444849   1.896285   0.000000
     9  H    3.814051   1.011664   2.760145   0.000000
    10  H    3.762067   1.009115   1.964794   1.612771   0.000000
    11  O    2.889296   3.674000   2.548801   4.340699   4.249944
    12  H    2.199201   3.918104   2.716283   4.466121   4.461736
    13  O    4.135366   2.675931   2.382043   3.480934   3.257767
    14  Cu   5.098843   2.057122   3.049430   2.637041   2.518706
    15  Cl   6.078091   3.324144   3.657800   4.065786   2.926149
    16  C    7.688369   4.723563   5.753054   5.002700   5.190411
    17  C    7.652267   4.450318   5.893310   4.430125   4.933563
    18  C    8.612372   5.419841   7.064604   5.140306   5.900671
    19  H    9.045884   5.716316   7.441128   5.379579   6.043329
    20  H    7.947402   4.904843   6.630061   4.477553   5.470932
    21  H    9.393485   6.333680   7.913741   6.063077   6.881254
    22  N    6.597906   3.198512   4.787222   3.163497   3.559972
    23  H    7.423448   4.520213   5.903816   4.448807   5.187222
    24  H    7.063862   3.571129   5.088687   3.602840   3.655422
    25  H    6.476501   3.152752   4.949261   2.799102   3.563355
    26  O    8.870980   6.012435   6.952212   6.289024   6.477871
    27  H    8.962977   6.332027   7.026817   6.729140   6.793027
    28  O    6.765021   4.046976   4.766909   4.532468   4.515688
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958979   0.000000
    13  O    2.175894   3.003003   0.000000
    14  Cu   4.016251   4.664962   2.018687   0.000000
    15  Cl   5.337836   5.963841   3.524352   2.455514   0.000000
    16  C    6.035441   6.829546   3.977957   2.772122   4.053612
    17  C    6.484909   7.142430   4.534653   2.915416   4.404139
    18  C    7.705403   8.275763   5.893499   4.244709   5.684176
    19  H    8.382556   8.921572   6.530324   4.701884   5.775908
    20  H    7.261889   7.737083   5.639869   4.072799   5.788336
    21  H    8.298538   8.893684   6.534407   5.061971   6.579436
    22  N    5.861779   6.426756   3.958700   2.027869   3.430296
    23  H    6.120901   6.755266   4.360849   3.100142   5.029902
    24  H    6.463193   7.033519   4.495816   2.482130   3.045440
    25  H    6.101368   6.541637   4.430066   2.614496   4.122424
    26  O    6.997895   7.836769   5.007962   4.036433   5.088198
    27  H    6.851733   7.741448   4.931755   4.305253   5.226585
    28  O    4.956824   5.793716   2.859590   2.015873   3.373745
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.502287   0.000000
    18  C    2.889251   1.521244   0.000000
    19  H    3.590099   2.222571   1.087397   0.000000
    20  H    3.352518   1.917145   1.061301   1.666758   0.000000
    21  H    3.272262   2.227699   1.079594   1.822632   1.756187
    22  N    2.366810   1.477997   2.434467   2.705097   2.360726
    23  H    1.804886   1.071502   1.819684   2.807743   1.851790
    24  H    2.783612   2.052850   2.849215   2.770982   2.991187
    25  H    3.231491   2.056281   2.436052   2.591507   1.981336
    26  O    1.300881   2.383454   3.351360   4.065093   4.035604
    27  H    1.875786   3.218382   4.291078   5.017641   4.912243
    28  O    1.221303   2.363787   3.866433   4.541293   4.098399
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.416878   0.000000
    23  H    2.196692   2.097807   0.000000
    24  H    3.864903   1.012591   2.932651   0.000000
    25  H    3.457520   1.009702   2.419737   1.617362   0.000000
    26  O    3.351246   3.557868   2.548178   3.869747   4.366142
    27  H    4.272254   4.237853   3.281690   4.543206   5.098755
    28  O    4.357960   2.597108   2.489700   3.041487   3.485884
                   26         27         28
    26  O    0.000000
    27  H    0.964078   0.000000
    28  O    2.212407   2.307068   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.53D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.418259    1.128429   -0.176092
      2          6           0        2.737913   -0.206827   -0.724976
      3          6           0        4.075444   -0.811909   -1.196733
      4          1           0        3.983789   -1.251436   -2.184890
      5          1           0        4.339603   -1.628719   -0.535755
      6          1           0        4.896875   -0.106921   -1.169462
      7          7           0        1.586921   -1.129631   -0.646739
      8          1           0        3.004934   -0.369165    0.356670
      9          1           0        1.398251   -1.581811   -1.531837
     10          1           0        1.789561   -1.872483    0.005504
     11          8           0        3.289711    2.097604   -0.218082
     12          1           0        4.089363    1.884701   -0.702715
     13          8           0        1.339009    1.333380    0.369491
     14         29           0       -0.028420   -0.135194    0.149202
     15         17           0        0.054352   -1.323052    2.296686
     16          6           0       -2.608214    0.878983    0.176885
     17          6           0       -2.750257   -0.163938   -0.895032
     18          6           0       -3.654285   -0.744597   -1.971951
     19          1           0       -3.970062   -1.774238   -1.821764
     20          1           0       -2.869738   -0.860199   -2.677275
     21          1           0       -4.419787   -0.094644   -2.368297
     22          7           0       -1.610927   -1.083427   -0.692687
     23          1           0       -2.480639    0.595641   -1.601051
     24          1           0       -1.864979   -1.796339   -0.019965
     25          1           0       -1.400745   -1.569215   -1.552531
     26          8           0       -3.661446    1.602793    0.419977
     27          1           0       -3.447301    2.336640    1.007393
     28          8           0       -1.504029    1.155129    0.619718
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7791032      0.3007144      0.2944615
 Leave Link  202 at Tue Jul  6 13:01:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1557.4934177660 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2190
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.30D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.03%
 GePol: Cavity surface area                          =    297.538 Ang**2
 GePol: Cavity volume                                =    305.291 Ang**3
 Leave Link  301 at Tue Jul  6 13:01:54 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.30D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.72D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 13:01:56 2021, MaxMem=  4294967296 cpu:        29.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 13:01:56 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.942920   -0.333003    0.000592   -0.003322 Ang= -38.90 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.92884043105    
 Leave Link  401 at Tue Jul  6 13:02:23 2021, MaxMem=  4294967296 cpu:       365.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14388300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2178.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1162    476.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.66D-15 for   2178.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.06D-09 for   1639   1562.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.11D-15 for    307.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.67D-15 for   1811    324.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for     68.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.95D-16 for   1592     29.
 E= -2747.38967099188    
 DIIS: error= 8.83D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.38967099188     IErMin= 1 ErrMin= 8.83D-03
 ErrMax= 8.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 2.94D-01
 IDIUse=3 WtCom= 9.12D-01 WtEn= 8.83D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.429 Goal=   None    Shift=    0.000
 Gap=     0.430 Goal=   None    Shift=    0.000
 GapD=    0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.26D-03 MaxDP=7.37D-01              OVMax= 5.65D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.22D-03    CP:  9.90D-01
 E= -2747.46010720234     Delta-E=       -0.070436210461 Rises=F Damp=F
 DIIS: error= 1.21D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.46010720234     IErMin= 2 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-03 BMatP= 2.94D-01
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com: -0.499D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.493D-01 0.105D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.25D-03 MaxDP=1.05D-01 DE=-7.04D-02 OVMax= 1.53D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.05D-03    CP:  9.87D-01  1.07D+00
 E= -2747.46261474850     Delta-E=       -0.002507546164 Rises=F Damp=F
 DIIS: error= 6.50D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.46261474850     IErMin= 3 ErrMin= 6.50D-04
 ErrMax= 6.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-03 BMatP= 6.41D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.50D-03
 Coeff-Com: -0.372D-01 0.452D+00 0.585D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.369D-01 0.449D+00 0.588D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.40D-04 MaxDP=4.28D-02 DE=-2.51D-03 OVMax= 6.52D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.26D-04    CP:  9.87D-01  1.06D+00  7.00D-01
 E= -2747.46334424424     Delta-E=       -0.000729495740 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.46334424424     IErMin= 4 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 3.62D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com: -0.444D-02-0.358D-01 0.213D+00 0.827D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.443D-02-0.357D-01 0.213D+00 0.828D+00
 Gap=     0.315 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.57D-04 MaxDP=3.01D-02 DE=-7.29D-04 OVMax= 3.08D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.46D-04    CP:  9.89D-01  1.06D+00  8.29D-01  8.95D-01
 E= -2747.46345555315     Delta-E=       -0.000111308912 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.46345555315     IErMin= 5 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-05 BMatP= 4.03D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com:  0.129D-02-0.606D-01 0.539D-01 0.415D+00 0.591D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.129D-02-0.605D-01 0.538D-01 0.414D+00 0.591D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.76D-04 MaxDP=3.19D-02 DE=-1.11D-04 OVMax= 1.85D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.76D-05    CP:  9.87D-01  1.06D+00  8.32D-01  9.89D-01  7.00D-01
 E= -2747.46348696623     Delta-E=       -0.000031413079 Rises=F Damp=F
 DIIS: error= 1.60D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.46348696623     IErMin= 5 ErrMin= 1.58D-04
 ErrMax= 1.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-05 BMatP= 8.72D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
 Coeff-Com:  0.809D-03-0.127D-01-0.790D-02 0.225D-01 0.174D+00 0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.808D-03-0.127D-01-0.789D-02 0.224D-01 0.174D+00 0.824D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.54D-05 MaxDP=9.39D-03 DE=-3.14D-05 OVMax= 2.47D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.09D-05    CP:  9.87D-01  1.06D+00  8.57D-01  9.82D-01  9.23D-01
                    CP:  1.23D+00
 E= -2747.46350804139     Delta-E=       -0.000021075152 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.46350804139     IErMin= 7 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 1.68D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.775D-04 0.166D-01-0.249D-01-0.145D+00-0.148D+00 0.379D+00
 Coeff-Com:  0.922D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.774D-04 0.166D-01-0.249D-01-0.145D+00-0.148D+00 0.379D+00
 Coeff:      0.922D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.80D-05 MaxDP=8.89D-03 DE=-2.11D-05 OVMax= 3.25D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  9.87D-01  1.06D+00  8.69D-01  1.01D+00  9.82D-01
                    CP:  1.93D+00  1.52D+00
 E= -2747.46353251257     Delta-E=       -0.000024471186 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.46353251257     IErMin= 8 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-06 BMatP= 1.26D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.779D-03 0.168D-01-0.379D-03-0.573D-01-0.203D+00-0.627D+00
 Coeff-Com:  0.201D+00 0.167D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.778D-03 0.168D-01-0.379D-03-0.572D-01-0.203D+00-0.626D+00
 Coeff:      0.201D+00 0.167D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=1.33D-02 DE=-2.45D-05 OVMax= 6.80D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.73D-05    CP:  9.87D-01  1.06D+00  9.08D-01  1.04D+00  1.29D+00
                    CP:  2.99D+00  3.00D+00  2.30D+00
 E= -2747.46357384109     Delta-E=       -0.000041328522 Rises=F Damp=F
 DIIS: error= 9.95D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.46357384109     IErMin= 9 ErrMin= 9.95D-05
 ErrMax= 9.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-06 BMatP= 9.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-03-0.110D-01 0.301D-01 0.148D+00 0.738D-01-0.815D+00
 Coeff-Com: -0.966D+00 0.882D+00 0.166D+01
 Coeff:     -0.345D-03-0.110D-01 0.301D-01 0.148D+00 0.738D-01-0.815D+00
 Coeff:     -0.966D+00 0.882D+00 0.166D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=1.86D-02 DE=-4.13D-05 OVMax= 1.10D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  9.87D-01  1.06D+00  9.61D-01  1.10D+00  1.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.46361728266     Delta-E=       -0.000043441565 Rises=F Damp=F
 DIIS: error= 4.99D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.46361728266     IErMin=10 ErrMin= 4.99D-05
 ErrMax= 4.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-06 BMatP= 5.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.397D-03-0.186D-01 0.168D-01 0.123D+00 0.191D+00-0.210D-01
 Coeff-Com: -0.662D+00-0.714D+00 0.935D+00 0.115D+01
 Coeff:      0.397D-03-0.186D-01 0.168D-01 0.123D+00 0.191D+00-0.210D-01
 Coeff:     -0.662D+00-0.714D+00 0.935D+00 0.115D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=1.54D-02 DE=-4.34D-05 OVMax= 8.87D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.81D-05    CP:  9.87D-01  1.07D+00  1.01D+00  1.14D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
 E= -2747.46363158519     Delta-E=       -0.000014302527 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.46363158519     IErMin=11 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 2.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-04-0.340D-03-0.225D-02-0.913D-02 0.876D-02 0.999D-01
 Coeff-Com:  0.820D-01-0.186D+00-0.141D+00 0.103D+00 0.104D+01
 Coeff:      0.761D-04-0.340D-03-0.225D-02-0.913D-02 0.876D-02 0.999D-01
 Coeff:      0.820D-01-0.186D+00-0.141D+00 0.103D+00 0.104D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.02D-05 MaxDP=3.51D-03 DE=-1.43D-05 OVMax= 1.43D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  9.87D-01  1.07D+00  1.02D+00  1.14D+00  2.04D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.97D+00
                    CP:  1.13D+00
 E= -2747.46363234513     Delta-E=       -0.000000759938 Rises=F Damp=F
 DIIS: error= 9.71D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.46363234513     IErMin=12 ErrMin= 9.71D-06
 ErrMax= 9.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 2.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-04 0.273D-02-0.262D-02-0.204D-01-0.226D-01-0.443D-02
 Coeff-Com:  0.143D+00 0.466D-01-0.138D+00-0.183D+00 0.222D+00 0.957D+00
 Coeff:     -0.463D-04 0.273D-02-0.262D-02-0.204D-01-0.226D-01-0.443D-02
 Coeff:      0.143D+00 0.466D-01-0.138D+00-0.183D+00 0.222D+00 0.957D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.29D-03 DE=-7.60D-07 OVMax= 5.71D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.89D-06    CP:  9.87D-01  1.07D+00  1.03D+00  1.14D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.22D+00  1.46D+00
 E= -2747.46363259224     Delta-E=       -0.000000247114 Rises=F Damp=F
 DIIS: error= 8.98D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.46363259224     IErMin=13 ErrMin= 8.98D-06
 ErrMax= 8.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-04 0.695D-03-0.512D-04-0.274D-02-0.489D-02-0.309D-01
 Coeff-Com:  0.288D-01 0.373D-01 0.676D-02-0.777D-01-0.170D+00 0.336D+00
 Coeff-Com:  0.876D+00
 Coeff:     -0.283D-04 0.695D-03-0.512D-04-0.274D-02-0.489D-02-0.309D-01
 Coeff:      0.288D-01 0.373D-01 0.676D-02-0.777D-01-0.170D+00 0.336D+00
 Coeff:      0.876D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.98D-06 MaxDP=1.19D-03 DE=-2.47D-07 OVMax= 2.71D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  9.87D-01  1.07D+00  1.03D+00  1.14D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.26D+00  1.65D+00  1.38D+00
 E= -2747.46363273699     Delta-E=       -0.000000144754 Rises=F Damp=F
 DIIS: error= 7.72D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.46363273699     IErMin=14 ErrMin= 7.72D-06
 ErrMax= 7.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-08 BMatP= 7.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.231D-04-0.124D-02 0.102D-02 0.918D-02 0.871D-02 0.116D-01
 Coeff-Com: -0.743D-01-0.136D-01 0.513D-01 0.970D-01-0.820D-01-0.633D+00
 Coeff-Com: -0.982D-01 0.172D+01
 Coeff:      0.231D-04-0.124D-02 0.102D-02 0.918D-02 0.871D-02 0.116D-01
 Coeff:     -0.743D-01-0.136D-01 0.513D-01 0.970D-01-0.820D-01-0.633D+00
 Coeff:     -0.982D-01 0.172D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.48D-03 DE=-1.45D-07 OVMax= 4.42D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.81D-06    CP:  9.87D-01  1.07D+00  1.03D+00  1.14D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  1.32D+00  1.79D+00  1.89D+00  3.00D+00
 E= -2747.46363294598     Delta-E=       -0.000000208982 Rises=F Damp=F
 DIIS: error= 5.85D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.46363294598     IErMin=15 ErrMin= 5.85D-06
 ErrMax= 5.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-08 BMatP= 5.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-04-0.516D-03-0.147D-03 0.201D-02 0.265D-03 0.441D-01
 Coeff-Com: -0.440D-01-0.872D-02-0.269D-01 0.874D-01 0.123D+00-0.662D+00
 Coeff-Com: -0.103D+01 0.102D+01 0.150D+01
 Coeff:      0.251D-04-0.516D-03-0.147D-03 0.201D-02 0.265D-03 0.441D-01
 Coeff:     -0.440D-01-0.872D-02-0.269D-01 0.874D-01 0.123D+00-0.662D+00
 Coeff:     -0.103D+01 0.102D+01 0.150D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=1.95D-03 DE=-2.09D-07 OVMax= 7.17D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.03D-06    CP:  9.87D-01  1.07D+00  1.04D+00  1.14D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
                    CP:  1.39D+00  2.04D+00  2.46D+00  3.00D+00  2.54D+00
 E= -2747.46363315152     Delta-E=       -0.000000205548 Rises=F Damp=F
 DIIS: error= 2.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.46363315152     IErMin=16 ErrMin= 2.83D-06
 ErrMax= 2.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-08 BMatP= 3.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04 0.904D-03-0.986D-03-0.711D-02-0.895D-02 0.140D-01
 Coeff-Com:  0.366D-01 0.186D-01-0.613D-01-0.397D-01 0.102D+00 0.152D+00
 Coeff-Com: -0.383D+00-0.619D+00 0.629D+00 0.117D+01
 Coeff:     -0.131D-04 0.904D-03-0.986D-03-0.711D-02-0.895D-02 0.140D-01
 Coeff:      0.366D-01 0.186D-01-0.613D-01-0.397D-01 0.102D+00 0.152D+00
 Coeff:     -0.383D+00-0.619D+00 0.629D+00 0.117D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.94D-06 MaxDP=1.20D-03 DE=-2.06D-07 OVMax= 4.92D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.87D-01  1.07D+00  1.04D+00  1.15D+00  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.44D+00  2.10D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00
 E= -2747.46363320790     Delta-E=       -0.000000056380 Rises=F Damp=F
 DIIS: error= 8.00D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.46363320790     IErMin=17 ErrMin= 8.00D-07
 ErrMax= 8.00D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-05 0.224D-03-0.227D-03-0.151D-02-0.173D-02-0.152D-02
 Coeff-Com:  0.111D-01 0.322D-02-0.970D-02-0.185D-01 0.169D-01 0.178D+00
 Coeff-Com:  0.110D+00-0.383D+00-0.156D+00 0.266D+00 0.987D+00
 Coeff:     -0.429D-05 0.224D-03-0.227D-03-0.151D-02-0.173D-02-0.152D-02
 Coeff:      0.111D-01 0.322D-02-0.970D-02-0.185D-01 0.169D-01 0.178D+00
 Coeff:      0.110D+00-0.383D+00-0.156D+00 0.266D+00 0.987D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.17D-06 MaxDP=3.93D-04 DE=-5.64D-08 OVMax= 1.14D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.74D-07    CP:  9.87D-01  1.07D+00  1.04D+00  1.15D+00  2.15D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.45D+00  2.01D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.49D+00
 E= -2747.46363321212     Delta-E=       -0.000000004222 Rises=F Damp=F
 DIIS: error= 3.02D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.46363321212     IErMin=18 ErrMin= 3.02D-07
 ErrMax= 3.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.676D-06-0.693D-04 0.590D-04 0.695D-03 0.432D-03-0.129D-02
 Coeff-Com: -0.503D-02 0.858D-03 0.525D-02 0.140D-02-0.133D-01 0.261D-01
 Coeff-Com:  0.100D+00 0.120D-01-0.159D+00-0.161D+00 0.227D+00 0.965D+00
 Coeff:      0.676D-06-0.693D-04 0.590D-04 0.695D-03 0.432D-03-0.129D-02
 Coeff:     -0.503D-02 0.858D-03 0.525D-02 0.140D-02-0.133D-01 0.261D-01
 Coeff:      0.100D+00 0.120D-01-0.159D+00-0.161D+00 0.227D+00 0.965D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=2.44D-04 DE=-4.22D-09 OVMax= 2.41D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  9.87D-01  1.07D+00  1.04D+00  1.15D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.46D+00  1.97D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.68D+00  1.17D+00
 E= -2747.46363321249     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.46363321249     IErMin=19 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-11 BMatP= 4.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-06-0.627D-04 0.732D-04 0.523D-03 0.400D-03 0.733D-05
 Coeff-Com: -0.439D-02 0.564D-03 0.355D-02 0.434D-02-0.109D-01-0.321D-01
 Coeff-Com: -0.205D-03 0.889D-01-0.461D-02-0.925D-01-0.143D+00 0.222D+00
 Coeff-Com:  0.968D+00
 Coeff:      0.726D-06-0.627D-04 0.732D-04 0.523D-03 0.400D-03 0.733D-05
 Coeff:     -0.439D-02 0.564D-03 0.355D-02 0.434D-02-0.109D-01-0.321D-01
 Coeff:     -0.205D-03 0.889D-01-0.461D-02-0.925D-01-0.143D+00 0.222D+00
 Coeff:      0.968D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.54D-07 MaxDP=6.00D-05 DE=-3.67D-10 OVMax= 6.79D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.48D-08    CP:  9.87D-01  1.07D+00  1.04D+00  1.15D+00  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.46D+00  1.97D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00  1.73D+00  1.10D+00  1.51D+00
 E= -2747.46363321259     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46363321259     IErMin=20 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 8.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-06-0.103D-04 0.187D-04 0.643D-04 0.109D-03-0.261D-04
 Coeff-Com: -0.366D-03-0.194D-03 0.561D-03 0.897D-03-0.134D-02-0.109D-01
 Coeff-Com: -0.138D-01 0.175D-01 0.206D-01 0.455D-02-0.503D-01-0.924D-01
 Coeff-Com:  0.162D+00 0.963D+00
 Coeff:      0.134D-06-0.103D-04 0.187D-04 0.643D-04 0.109D-03-0.261D-04
 Coeff:     -0.366D-03-0.194D-03 0.561D-03 0.897D-03-0.134D-02-0.109D-01
 Coeff:     -0.138D-01 0.175D-01 0.206D-01 0.455D-02-0.503D-01-0.924D-01
 Coeff:      0.162D+00 0.963D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.67D-05 DE=-9.46D-11 OVMax= 4.24D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.46363321251     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46363321259     IErMin=20 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 3.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-04-0.358D-04-0.259D-03-0.165D-03 0.818D-06 0.227D-02
 Coeff-Com: -0.501D-03-0.167D-02-0.205D-02 0.570D-02 0.136D-01-0.233D-02
 Coeff-Com: -0.409D-01 0.617D-02 0.458D-01 0.607D-01-0.124D+00-0.458D+00
 Coeff-Com:  0.138D+00 0.136D+01
 Coeff:      0.284D-04-0.358D-04-0.259D-03-0.165D-03 0.818D-06 0.227D-02
 Coeff:     -0.501D-03-0.167D-02-0.205D-02 0.570D-02 0.136D-01-0.233D-02
 Coeff:     -0.409D-01 0.617D-02 0.458D-01 0.607D-01-0.124D+00-0.458D+00
 Coeff:      0.138D+00 0.136D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.64D-07 MaxDP=2.15D-05 DE= 7.28D-11 OVMax= 6.44D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00
 E= -2747.46363321249     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.46363321259     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-11 BMatP= 2.21D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.145D-05-0.212D-05 0.568D-04 0.106D-03-0.261D-03
 Coeff-Com: -0.214D-03-0.341D-03 0.213D-02 0.948D-02 0.118D-01-0.173D-01
 Coeff-Com: -0.175D-01-0.255D-02 0.450D-01 0.719D-01-0.186D+00-0.813D+00
 Coeff-Com:  0.220D+00 0.168D+01
 Coeff:     -0.113D-04-0.145D-05-0.212D-05 0.568D-04 0.106D-03-0.261D-03
 Coeff:     -0.214D-03-0.341D-03 0.213D-02 0.948D-02 0.118D-01-0.173D-01
 Coeff:     -0.175D-01-0.255D-02 0.450D-01 0.719D-01-0.186D+00-0.813D+00
 Coeff:      0.220D+00 0.168D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=2.16D-05 DE= 2.64D-11 OVMax= 9.58D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  1.00D+00  2.10D+00
 E= -2747.46363321259     Delta-E=       -0.000000000102 Rises=F Damp=F
 DIIS: error= 7.81D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46363321259     IErMin=20 ErrMin= 7.81D-08
 ErrMax= 7.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-12 BMatP= 1.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.873D-04 0.168D-03-0.807D-03 0.862D-03 0.699D-04
 Coeff-Com:  0.462D-03-0.319D-02-0.632D-02 0.306D-03 0.225D-01-0.242D-02
 Coeff-Com: -0.246D-01-0.372D-01 0.697D-01 0.290D+00-0.119D+00-0.936D+00
 Coeff-Com:  0.765D-01 0.167D+01
 Coeff:      0.278D-04-0.873D-04 0.168D-03-0.807D-03 0.862D-03 0.699D-04
 Coeff:      0.462D-03-0.319D-02-0.632D-02 0.306D-03 0.225D-01-0.242D-02
 Coeff:     -0.246D-01-0.372D-01 0.697D-01 0.290D+00-0.119D+00-0.936D+00
 Coeff:      0.765D-01 0.167D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.68D-05 DE=-1.02D-10 OVMax= 9.95D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.86D-08    CP:  1.00D+00  2.64D+00  1.85D+00
 E= -2747.46363321264     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 3.29D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46363321264     IErMin=20 ErrMin= 3.29D-08
 ErrMax= 3.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 6.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-05 0.584D-04-0.114D-03 0.120D-03 0.478D-04 0.218D-03
 Coeff-Com: -0.978D-03-0.474D-02-0.457D-02 0.104D-01 0.585D-02-0.347D-02
 Coeff-Com: -0.219D-01-0.120D-01 0.114D+00 0.277D+00-0.222D+00-0.619D+00
 Coeff-Com:  0.242D+00 0.124D+01
 Coeff:     -0.465D-05 0.584D-04-0.114D-03 0.120D-03 0.478D-04 0.218D-03
 Coeff:     -0.978D-03-0.474D-02-0.457D-02 0.104D-01 0.585D-02-0.347D-02
 Coeff:     -0.219D-01-0.120D-01 0.114D+00 0.277D+00-0.222D+00-0.619D+00
 Coeff:      0.242D+00 0.124D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=7.80D-06 DE=-5.37D-11 OVMax= 4.72D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  1.00D+00  2.80D+00  2.39D+00  1.45D+00
 E= -2747.46363321262     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 9.93D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.46363321264     IErMin=20 ErrMin= 9.93D-09
 ErrMax= 9.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-13 BMatP= 1.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.843D-04 0.144D-03-0.886D-04 0.269D-04-0.500D-04 0.524D-03
 Coeff-Com: -0.632D-04-0.114D-02-0.159D-02 0.166D-02 0.329D-02 0.212D-02
 Coeff-Com: -0.122D-01-0.312D-01 0.672D-01 0.155D+00-0.124D+00-0.324D+00
 Coeff-Com:  0.174D+00 0.109D+01
 Coeff:     -0.843D-04 0.144D-03-0.886D-04 0.269D-04-0.500D-04 0.524D-03
 Coeff:     -0.632D-04-0.114D-02-0.159D-02 0.166D-02 0.329D-02 0.212D-02
 Coeff:     -0.122D-01-0.312D-01 0.672D-01 0.155D+00-0.124D+00-0.324D+00
 Coeff:      0.174D+00 0.109D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.01D-08 MaxDP=8.25D-06 DE= 2.27D-11 OVMax= 1.42D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.17D-08    CP:  1.00D+00  2.98D+00  2.68D+00  1.34D+00  1.28D+00
 E= -2747.46363321267     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.42D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46363321267     IErMin=20 ErrMin= 4.42D-09
 ErrMax= 4.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-14 BMatP= 3.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.831D-04-0.903D-04-0.433D-04-0.842D-04 0.457D-03 0.146D-02
 Coeff-Com:  0.951D-03-0.370D-02-0.109D-02 0.228D-02 0.686D-02-0.239D-02
 Coeff-Com: -0.430D-01-0.488D-01 0.108D+00 0.119D+00-0.151D+00-0.251D+00
 Coeff-Com:  0.231D+00 0.103D+01
 Coeff:      0.831D-04-0.903D-04-0.433D-04-0.842D-04 0.457D-03 0.146D-02
 Coeff:      0.951D-03-0.370D-02-0.109D-02 0.228D-02 0.686D-02-0.239D-02
 Coeff:     -0.430D-01-0.488D-01 0.108D+00 0.119D+00-0.151D+00-0.251D+00
 Coeff:      0.231D+00 0.103D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.23D-08 MaxDP=3.81D-06 DE=-5.09D-11 OVMax= 4.19D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.94D-09    CP:  1.00D+00  3.00D+00  2.73D+00  1.31D+00  1.48D+00
                    CP:  1.30D+00
 E= -2747.46363321269     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.89D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46363321269     IErMin=20 ErrMin= 1.89D-09
 ErrMax= 1.89D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 9.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04-0.167D-04-0.377D-04 0.449D-05 0.565D-03 0.607D-03
 Coeff-Com: -0.104D-02-0.719D-03 0.256D-03 0.210D-02 0.121D-02-0.840D-02
 Coeff-Com: -0.251D-01 0.710D-02 0.556D-01 0.543D-02-0.969D-01-0.101D+00
 Coeff-Com:  0.241D+00 0.919D+00
 Coeff:      0.137D-04-0.167D-04-0.377D-04 0.449D-05 0.565D-03 0.607D-03
 Coeff:     -0.104D-02-0.719D-03 0.256D-03 0.210D-02 0.121D-02-0.840D-02
 Coeff:     -0.251D-01 0.710D-02 0.556D-01 0.543D-02-0.969D-01-0.101D+00
 Coeff:      0.241D+00 0.919D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.36D-09 MaxDP=1.14D-06 DE=-1.91D-11 OVMax= 1.00D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.25D-09    CP:  1.00D+00  3.00D+00  2.71D+00  1.33D+00  1.45D+00
                    CP:  1.39D+00  1.19D+00
 E= -2747.46363321273     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 1.56D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.46363321273     IErMin=20 ErrMin= 1.56D-09
 ErrMax= 1.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-15 BMatP= 1.68D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-06 0.837D-05-0.411D-04-0.383D-04 0.967D-05 0.148D-03
 Coeff-Com: -0.359D-04-0.139D-03-0.106D-03 0.603D-03 0.243D-02-0.119D-02
 Coeff-Com: -0.104D-01 0.552D-03 0.184D-01 0.906D-02-0.531D-01-0.108D+00
 Coeff-Com:  0.238D+00 0.904D+00
 Coeff:     -0.287D-06 0.837D-05-0.411D-04-0.383D-04 0.967D-05 0.148D-03
 Coeff:     -0.359D-04-0.139D-03-0.106D-03 0.603D-03 0.243D-02-0.119D-02
 Coeff:     -0.104D-01 0.552D-03 0.184D-01 0.906D-02-0.531D-01-0.108D+00
 Coeff:      0.238D+00 0.904D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.19D-09 MaxDP=8.49D-07 DE=-3.64D-11 OVMax= 4.19D-08

 Error on total polarization charges =  0.01532
 SCF Done:  E(UBHandHLYP) =  -2747.46363321     A.U. after   28 cycles
            NFock= 28  Conv=0.42D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739209359852D+03 PE=-9.621656685669D+03 EE= 2.577490274838D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 13:10:27 2021, MaxMem=  4294967296 cpu:      6821.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15291205D+03


 **** Warning!!: The largest beta MO coefficient is  0.15626837D+03

 Leave Link  801 at Tue Jul  6 13:10:27 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 13:10:30 2021, MaxMem=  4294967296 cpu:        34.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 13:10:30 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 13:16:28 2021, MaxMem=  4294967296 cpu:      4980.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.18D+02 1.57D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 5.71D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-01 7.36D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.29D-03 5.12D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-05 5.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-07 4.68D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-09 3.60D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.98D-11 3.21D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.44D-13 2.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-15 3.75D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.17D-15 6.37D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D-15 2.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.53D-15
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      158.00 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 13:41:56 2021, MaxMem=  4294967296 cpu:     21597.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Tue Jul  6 13:42:14 2021, MaxMem=  4294967296 cpu:       255.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 13:42:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 13:46:10 2021, MaxMem=  4294967296 cpu:      3335.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.63893824D-01-4.22607751D-01-5.90162178D+00
 Polarizability= 1.76609169D+02-1.61364971D+00 1.51759467D+02
                 5.98290354D-01 7.57866824D+00 1.45619553D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.015531841   -0.040683427   -0.011911149
      2        6          -0.025081370    0.090883967    0.026094597
      3        6           0.009305702   -0.018987914   -0.012554272
      4        1          -0.001690937   -0.006969651    0.002996214
      5        1           0.001426364    0.000747477    0.001857957
      6        1           0.001091147   -0.003333156   -0.000210177
      7        7           0.009606183   -0.021258581   -0.008918551
      8        1          -0.006579963   -0.002022037    0.001035621
      9        1           0.000546427   -0.003795320    0.001988623
     10        1           0.000492715    0.000328621   -0.001599298
     11        8          -0.002687358    0.005353235    0.002298993
     12        1          -0.000065369   -0.000914726   -0.000972473
     13        8          -0.000494933   -0.000035362   -0.000964684
     14       29          -0.001794320    0.001356295    0.003831000
     15       17          -0.000587779   -0.000014639   -0.000139831
     16        6           0.033109359    0.008264461   -0.001678260
     17        6          -0.035268530   -0.016218961    0.002408108
     18        6           0.016577601    0.029954860   -0.007510341
     19        1           0.012435852    0.005077963    0.010578155
     20        1           0.002807298   -0.020605899   -0.018679612
     21        1           0.001934380    0.003019599    0.002576447
     22        7          -0.001493358    0.000125744    0.002191983
     23        1          -0.029184266   -0.018475274    0.007362316
     24        1           0.002121150   -0.000309549   -0.001592246
     25        1          -0.001524592    0.000579576    0.000877986
     26        8           0.000802067    0.003161392    0.000262355
     27        1          -0.000347893   -0.001230758   -0.000254338
     28        8          -0.000987421    0.006002064    0.000624875
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.090883967 RMS     0.015183873
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 13:46:10 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.024313478 RMS     0.005198959
 Search for a local minimum.
 Step number   5 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .51990D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.20D-02 DEPred=-7.31D-02 R= 9.85D-01
 TightC=F SS=  1.41D+00  RLast= 1.47D+00 DXNew= 8.4853D-01 4.3994D+00
 Trust test= 9.85D-01 RLast= 1.47D+00 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00117   0.00041   0.00069   0.00121   0.00184
     Eigenvalues ---    0.00192   0.00488   0.00582   0.00772   0.00891
     Eigenvalues ---    0.01037   0.01249   0.01291   0.01338   0.01638
     Eigenvalues ---    0.01847   0.02084   0.02366   0.02984   0.03190
     Eigenvalues ---    0.03348   0.03570   0.03916   0.04062   0.04189
     Eigenvalues ---    0.04558   0.04717   0.05054   0.05093   0.05292
     Eigenvalues ---    0.05998   0.06203   0.06439   0.06572   0.06952
     Eigenvalues ---    0.07741   0.08106   0.08893   0.09254   0.10105
     Eigenvalues ---    0.11947   0.12217   0.12702   0.13864   0.14552
     Eigenvalues ---    0.15648   0.16069   0.16978   0.17400   0.18333
     Eigenvalues ---    0.20757   0.21839   0.23496   0.24462   0.27920
     Eigenvalues ---    0.28160   0.29575   0.30627   0.31708   0.33820
     Eigenvalues ---    0.34286   0.35346   0.36092   0.36483   0.36622
     Eigenvalues ---    0.37294   0.37995   0.38744   0.46905   0.46912
     Eigenvalues ---    0.47702   0.47809   0.50981   0.51523   0.55158
     Eigenvalues ---    0.56249   0.78340   0.79785
 Eigenvalue     1 is  -1.17D-03 should be greater than     0.000000 Eigenvector:
                          D36       D40       D32       D50       D35
   1                   -0.34637  -0.33381  -0.32768  -0.24289  -0.23439
                          D49       D39       D48       D31       A29
   1                   -0.22556  -0.22182  -0.22093  -0.21570  -0.16934
 RFO step:  Lambda=-4.53504238D-02 EMin=-1.17129420D-03
 Quartic linear search produced a step of  1.17337.
 Iteration  1 RMS(Cart)=  0.10320284 RMS(Int)=  0.07290383
 Iteration  2 RMS(Cart)=  0.05222068 RMS(Int)=  0.02351179
 Iteration  3 RMS(Cart)=  0.02190080 RMS(Int)=  0.01211410
 Iteration  4 RMS(Cart)=  0.00092341 RMS(Int)=  0.01209274
 Iteration  5 RMS(Cart)=  0.00000442 RMS(Int)=  0.01209274
 Iteration  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.01209274
 ITry= 1 IFail=0 DXMaxC= 7.58D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.79421   0.00264   0.03613  -0.00262   0.03916   2.83338
    R2        2.46426   0.00002  -0.00439  -0.00586  -0.01026   2.45400
    R3        2.31786  -0.00057  -0.00995   0.00161  -0.00786   2.31000
    R4        2.91390  -0.00364  -0.05378   0.00107  -0.05271   2.86119
    R5        2.79173  -0.00142  -0.05093   0.00056  -0.04457   2.74715
    R6        2.12761   0.00081   0.00829  -0.03932  -0.03103   2.09658
    R7        2.05106   0.00014   0.00410  -0.00083   0.00327   2.05433
    R8        2.04741  -0.00009  -0.00280   0.00079  -0.00200   2.04541
    R9        2.04623   0.00060   0.00588  -0.00432   0.00155   2.04779
   R10        1.91177  -0.00028  -0.00413   0.00481   0.00068   1.91244
   R11        1.90695   0.00042   0.00108  -0.00076   0.00032   1.90727
   R12        3.88740  -0.00066  -0.02869   0.01142  -0.01946   3.86794
   R13        1.81221   0.00081  -0.00027   0.00119   0.00092   1.81313
   R14        3.81477  -0.00042   0.01399  -0.02590  -0.01838   3.79639
   R15        4.64025   0.00002   0.01168   0.01866   0.03034   4.67059
   R16        3.83212   0.00244   0.03233  -0.01768   0.01102   3.84313
   R17        3.80945   0.00007  -0.02611   0.04744   0.01313   3.82257
   R18        2.83891  -0.00234  -0.05714   0.03755  -0.01347   2.82544
   R19        2.45831   0.00008  -0.00279  -0.00369  -0.00648   2.45183
   R20        2.30793   0.00170   0.00977  -0.00373   0.00670   2.31463
   R21        2.87474   0.00381  -0.00070  -0.03150  -0.03488   2.83985
   R22        3.62288   0.01378   0.27905  -0.11092   0.15546   3.77834
   R23        2.79301   0.00008  -0.03146   0.01071  -0.01122   2.78179
   R24        2.02485   0.02421   0.13564  -0.09388   0.04176   2.06661
   R25        2.05488  -0.00016  -0.00708  -0.00003  -0.00710   2.04778
   R26        2.00557   0.02431   0.17120  -0.11310   0.08464   2.09021
   R27        2.04014   0.00018  -0.00081   0.00426   0.00345   2.04359
   R28        1.91352   0.00026   0.00210  -0.00058   0.00152   1.91504
   R29        1.90806  -0.00072  -0.00394   0.00304  -0.00090   1.90716
   R30        1.82184  -0.00013   0.00015   0.00045   0.00060   1.82244
    A1        2.11148  -0.00144   0.01171  -0.00329   0.00603   2.11752
    A2        2.10160   0.00013  -0.00958  -0.01213  -0.01921   2.08239
    A3        2.06935   0.00120  -0.00297   0.01413   0.00814   2.07748
    A4        2.28557  -0.00527   0.06624  -0.07068  -0.04910   2.23647
    A5        1.95626  -0.00081   0.00520   0.01608  -0.01190   1.94436
    A6        1.39474   0.00481   0.04459   0.11105   0.15829   1.55303
    A7        2.03409   0.00794  -0.01742   0.08060   0.01267   2.04676
    A8        1.60242   0.00160   0.04382   0.06094   0.10433   1.70675
    A9        1.61464   0.00736   0.15143   0.00603   0.15584   1.77049
   A10        1.94357   0.00082   0.01737   0.02514   0.04201   1.98557
   A11        1.89724  -0.00164   0.00838  -0.03708  -0.02950   1.86774
   A12        1.97669  -0.00224  -0.06032   0.03012  -0.03081   1.94588
   A13        1.84494   0.00347   0.04091   0.00680   0.04707   1.89201
   A14        1.92905  -0.00235  -0.01652  -0.01759  -0.03444   1.89461
   A15        1.86556   0.00243   0.02069  -0.01130   0.00848   1.87405
   A16        1.95861   0.00071   0.00508   0.01270   0.01690   1.97551
   A17        1.91517  -0.00131  -0.01088  -0.00752  -0.01968   1.89549
   A18        1.90744   0.00056   0.01130  -0.01518  -0.00090   1.90654
   A19        1.84825   0.00062   0.00605   0.01566   0.02255   1.87080
   A20        1.99121  -0.00125  -0.00064  -0.03816  -0.04097   1.95024
   A21        1.83740   0.00061  -0.01308   0.03576   0.02323   1.86064
   A22        1.99163  -0.00065   0.00190  -0.01120  -0.00930   1.98233
   A23        2.01079  -0.00082  -0.01823   0.00986  -0.01766   1.99313
   A24        1.43234   0.00055   0.00485   0.01006   0.01035   1.44269
   A25        1.64894  -0.00043  -0.05741   0.05938   0.00315   1.65209
   A26        1.79888  -0.00016   0.02138  -0.02145   0.00222   1.80110
   A27        2.91540   0.00016   0.08564  -0.09317  -0.00495   2.91044
   A28        1.80663   0.00206   0.06424  -0.05465   0.01079   1.81743
   A29        2.72407  -0.00203  -0.09865   0.14539   0.04671   2.77078
   A30        1.57552  -0.00098  -0.00957  -0.02136  -0.00943   1.56608
   A31        1.73471  -0.00003   0.03473  -0.09707  -0.06250   1.67221
   A32        1.70136   0.00022  -0.03624   0.04252   0.00407   1.70542
   A33        1.39486   0.00033  -0.00669   0.02404   0.00630   1.40116
   A34        2.02979  -0.00016   0.00859   0.00269   0.00535   2.03514
   A35        2.09575   0.00029  -0.00918  -0.00149  -0.00020   2.09555
   A36        2.13936   0.00027   0.00156   0.00707   0.00234   2.14170
   A37        2.54329  -0.01002  -0.10095  -0.05948  -0.11711   2.42618
   A38        2.74229  -0.00163   0.07846   0.01524   0.07731   2.81960
   A39        1.83518   0.00120   0.01531   0.01215  -0.00456   1.83062
   A40        1.52500  -0.00089   0.03579   0.01960   0.08823   1.61324
   A41        1.89394   0.00766   0.07434   0.03037   0.06214   1.95609
   A42        1.52445   0.00978   0.08373   0.05506   0.16945   1.69390
   A43        1.52015   0.00462   0.03572   0.07593   0.07648   1.59663
   A44        1.22451   0.00121   0.04681   0.01815   0.09802   1.32253
   A45        1.91479  -0.00955  -0.13416  -0.00606  -0.14734   1.76745
   A46        2.02220  -0.00230  -0.14056   0.08173  -0.06561   1.95659
   A47        2.03921  -0.00365  -0.01809  -0.03907  -0.07460   1.96461
   A48        1.77555   0.01022   0.08463   0.03804   0.15437   1.92991
   A49        1.99858  -0.00063   0.02001  -0.04285  -0.05136   1.94722
   A50        1.92384   0.00189   0.02165  -0.01680   0.00405   1.92789
   A51        1.94711  -0.00145  -0.02280  -0.03455  -0.03859   1.90852
   A52        1.82264   0.00099   0.02038  -0.01146  -0.00053   1.82212
   A53        1.99991   0.00022   0.00460   0.02556   0.02816   2.02808
   A54        1.91299  -0.00040  -0.00276   0.02507   0.02205   1.93504
   A55        1.92111   0.00113   0.00592   0.00691   0.00199   1.92310
   A56        1.85381  -0.00051  -0.00398  -0.01016  -0.01070   1.84310
   A57        1.93644  -0.00036  -0.00377   0.00451   0.00074   1.93717
   A58        2.01799  -0.00072  -0.00020  -0.03260  -0.03016   1.98783
    D1        0.19484  -0.01246  -0.11766  -0.20775  -0.31917  -0.12433
    D2       -3.08300   0.00565   0.14297   0.04258   0.18376  -2.89923
    D3        1.65353  -0.00454  -0.04216  -0.00655  -0.04799   1.60554
    D4       -2.90445  -0.00946  -0.07970  -0.17172  -0.24479   3.13394
    D5        0.10090   0.00866   0.18093   0.07861   0.25814   0.35904
    D6       -1.44576  -0.00153  -0.00420   0.02948   0.02638  -1.41938
    D7        0.10028   0.00231   0.10547   0.01452   0.12074   0.22102
    D8       -3.08285  -0.00066   0.06816  -0.02148   0.04592  -3.03693
    D9       -0.18715  -0.00525  -0.15380   0.00586  -0.14383  -0.33098
   D10        2.99574  -0.00225  -0.11683   0.04143  -0.07115   2.92459
   D11       -2.25887   0.01233   0.59345   0.15070   0.74172  -1.51715
   D12        1.99871   0.00863   0.53013   0.15043   0.67812   2.67683
   D13       -0.07198   0.00809   0.53619   0.17091   0.70441   0.63243
   D14        1.02387  -0.00584   0.31851  -0.10399   0.21559   1.23946
   D15       -1.00173  -0.00953   0.25519  -0.10425   0.15199  -0.84974
   D16       -3.07243  -0.01008   0.26125  -0.08378   0.17828  -2.89415
   D17        2.65954   0.00372   0.51077  -0.06144   0.45097   3.11051
   D18        0.63394   0.00002   0.44745  -0.06170   0.38737   1.02131
   D19       -1.43675  -0.00052   0.45351  -0.04123   0.41366  -1.02309
   D20        2.26059  -0.00784  -0.09721  -0.17060  -0.26692   1.99367
   D21       -1.97285  -0.00749  -0.09355  -0.14816  -0.24132  -2.21417
   D22        0.03366  -0.00717  -0.10887  -0.11797  -0.22494  -0.19128
   D23       -0.99592   0.00643   0.14086   0.02845   0.17081  -0.82510
   D24        1.05383   0.00678   0.14452   0.05089   0.19641   1.25024
   D25        3.06034   0.00710   0.12920   0.08108   0.21279  -3.01005
   D26       -2.62404   0.00035   0.01403  -0.04870  -0.03478  -2.65882
   D27       -0.57430   0.00070   0.01769  -0.02626  -0.00918  -0.58348
   D28        1.43221   0.00102   0.00237   0.00393   0.00720   1.43941
   D29       -0.09281   0.00384   0.03211   0.09616   0.12938   0.03658
   D30       -1.89129   0.00168  -0.04045   0.15832   0.11833  -1.77296
   D31        2.63380   0.00184  -0.06544   0.24644   0.18188   2.81568
   D32        0.85404   0.00089  -0.18970   0.33998   0.14921   1.00324
   D33       -2.30127   0.00340   0.01674   0.12082   0.13831  -2.16297
   D34        2.18343   0.00123  -0.05582   0.18299   0.12726   2.31069
   D35        0.42533   0.00139  -0.08082   0.27111   0.19081   0.61614
   D36       -1.35443   0.00044  -0.20507   0.36464   0.15813  -1.19630
   D37        1.96316   0.00291   0.01797   0.09917   0.11845   2.08161
   D38        0.16468   0.00075  -0.05459   0.16134   0.10740   0.27208
   D39       -1.59342   0.00091  -0.07958   0.24946   0.17095  -1.42247
   D40        2.91001  -0.00004  -0.20384   0.34300   0.13827   3.04828
   D41        0.15731   0.00053   0.06340  -0.05903   0.00449   0.16180
   D42        1.77570  -0.00005  -0.00285   0.01187   0.00892   1.78462
   D43       -1.66501   0.00056   0.03884  -0.09166  -0.05270  -1.71771
   D44       -2.80125   0.00001  -0.03936   0.04839   0.01114  -2.79011
   D45       -2.58665  -0.00016  -0.07812   0.15320   0.07981  -2.50684
   D46        1.63165   0.00047  -0.07555   0.14761   0.07326   1.70492
   D47       -0.38899   0.00034  -0.08571   0.15421   0.07217  -0.31682
   D48       -0.84111  -0.00042  -0.07474   0.22096   0.14838  -0.69272
   D49       -2.90599   0.00020  -0.07216   0.21537   0.14184  -2.76415
   D50        1.35656   0.00008  -0.08232   0.22197   0.14074   1.49730
   D51        2.00583   0.00033  -0.03083   0.11995   0.09181   2.09764
   D52       -0.05905   0.00096  -0.02826   0.11436   0.08527   0.02622
   D53       -2.07969   0.00084  -0.03841   0.12097   0.08417  -1.99552
   D54        0.33022   0.00006   0.01261   0.05710   0.07689   0.40711
   D55       -1.73466   0.00068   0.01518   0.05151   0.07034  -1.66432
   D56        2.52788   0.00056   0.00502   0.05811   0.06925   2.59713
   D57        1.76447   0.00077   0.12423  -0.11951   0.00507   1.76954
   D58        2.69815  -0.00201  -0.08816   0.11943   0.02630   2.72445
   D59       -1.77570  -0.00006  -0.02610   0.06293   0.03603  -1.73967
   D60       -0.06058  -0.00009   0.01430  -0.04047  -0.02775  -0.08833
   D61        0.09730  -0.00556  -0.08193  -0.05336  -0.10696  -0.00966
   D62        1.33075  -0.01169  -0.17034  -0.20545  -0.39447   0.93628
   D63       -2.85032   0.00328   0.06561   0.09029   0.15287  -2.69745
   D64        1.51796   0.01337   0.19449   0.09068   0.28166   1.79963
   D65       -2.84526  -0.00778  -0.08732  -0.09870  -0.15293  -2.99819
   D66       -1.61181  -0.01391  -0.17574  -0.25078  -0.44043  -2.05224
   D67        0.49030   0.00105   0.06022   0.04496   0.10691   0.59721
   D68       -1.42460   0.01114   0.18910   0.04534   0.23570  -1.18890
   D69       -2.97597  -0.00005   0.01511  -0.01730  -0.00084  -2.97681
   D70       -0.03884   0.00224   0.01931   0.02819   0.04615   0.00730
   D71       -0.23715  -0.00037  -0.04322   0.01255  -0.03479  -0.27194
   D72        3.11638  -0.00269  -0.04968  -0.03513  -0.08398   3.03239
   D73       -2.03257   0.01572   0.36160   0.11209   0.43716  -1.59541
   D74        0.40459   0.00660   0.13075   0.09508   0.21231   0.61690
   D75        0.91153   0.00627   0.21010  -0.03562   0.15982   1.07135
   D76       -2.93450  -0.00285  -0.02075  -0.05263  -0.06502  -2.99952
   D77        2.82979   0.00004   0.09680  -0.02115   0.07811   2.90790
   D78       -1.01624  -0.00908  -0.13405  -0.03816  -0.14673  -1.16297
   D79       -0.49334  -0.00057  -0.03952  -0.06562  -0.10827  -0.60160
   D80        1.51663  -0.00045  -0.02951  -0.08450  -0.11843   1.39820
   D81       -2.73375  -0.00064  -0.03250  -0.07813  -0.11721  -2.85096
   D82        2.76300   0.00660   0.05454   0.02989   0.09250   2.85550
   D83       -1.51022   0.00673   0.06456   0.01102   0.08234  -1.42788
   D84        0.52259   0.00654   0.06156   0.01738   0.08355   0.60614
   D85        2.30601   0.00127   0.07601   0.01054   0.08384   2.38985
   D86       -1.96722   0.00139   0.08603  -0.00833   0.07368  -1.89354
   D87        0.06560   0.00120   0.08303  -0.00197   0.07489   0.14049
   D88        1.12409  -0.00386  -0.03051  -0.04128  -0.05701   1.06708
   D89        3.13405  -0.00373  -0.02049  -0.06016  -0.06717   3.06688
   D90       -1.11632  -0.00392  -0.02349  -0.05379  -0.06596  -1.18228
         Item               Value     Threshold  Converged?
 Maximum Force            0.024313     0.000450     NO 
 RMS     Force            0.005199     0.000300     NO 
 Maximum Displacement     0.758080     0.001800     NO 
 RMS     Displacement     0.153383     0.001200     NO 
 Predicted change in Energy=-6.920789D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 13:46:20 2021, MaxMem=  4294967296 cpu:       135.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.322084   -0.957666    0.813496
      2          6           0       -2.739450   -0.368783   -0.500695
      3          6           0       -3.997359   -0.651258   -1.294612
      4          1           0       -3.910539   -1.502925   -1.964627
      5          1           0       -4.202262    0.230662   -1.887728
      6          1           0       -4.849904   -0.809377   -0.644653
      7          7           0       -1.600673    0.169729   -1.226315
      8          1           0       -3.101281    0.530186    0.039529
      9          1           0       -1.402660   -0.329249   -2.084219
     10          1           0       -1.801954    1.126358   -1.477320
     11          8           0       -3.120934   -1.721575    1.495144
     12          1           0       -3.887992   -2.014693    0.998879
     13          8           0       -1.258734   -0.617193    1.311120
     14         29           0        0.026642    0.220429    0.014155
     15         17           0       -0.146059    2.642910    0.472866
     16          6           0        2.644713   -0.263492    0.728805
     17          6           0        2.727479   -0.410334   -0.756821
     18          6           0        3.761254   -0.676746   -1.814507
     19          1           0        4.188050    0.238593   -2.207280
     20          1           0        3.113332   -1.159087   -2.570140
     21          1           0        4.528517   -1.362229   -1.481507
     22          7           0        1.590643    0.366451   -1.277553
     23          1           0        2.302559   -1.417586   -0.727631
     24          1           0        1.808772    1.355873   -1.298368
     25          1           0        1.402971    0.109662   -2.235351
     26          8           0        3.753389   -0.399856    1.388825
     27          1           0        3.587967   -0.436752    2.338211
     28          8           0        1.552556   -0.187110    1.277995
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.499358   0.000000
     3  C    2.710082   1.514077   0.000000
     4  H    3.246300   2.191079   1.087104   0.000000
     5  H    3.499114   2.103097   1.082384   1.759642   0.000000
     6  H    2.921996   2.160756   1.083643   1.762313   1.745382
     7  N    2.439729   1.453730   2.534322   2.945906   2.685042
     8  H    1.849291   1.109464   1.994666   2.967335   2.239685
     9  H    3.104351   2.072707   2.731232   2.771511   2.861797
    10  H    3.140306   2.016963   2.830742   3.405397   2.594645
    11  O    1.298601   2.441096   3.113910   3.555461   4.052694
    12  H    1.898353   2.505373   2.670397   3.007455   3.670543
    13  O    1.222402   2.353062   3.780353   4.306636   4.428978
    14  Cu   2.746519   2.874631   4.320334   4.731482   4.636906
    15  Cl   4.220812   4.091917   5.367311   6.107424   5.276753
    16  C    5.015788   5.523764   6.954258   7.194589   7.346530
    17  C    5.316348   5.473083   6.750608   6.834899   7.050613
    18  C    6.632670   6.639284   7.776053   7.717610   8.015381
    19  H    7.275848   7.160418   8.284064   8.287274   8.396399
    20  H    6.405725   6.257974   7.242016   7.058303   7.477634
    21  H    7.236121   7.400829   8.557510   8.454045   8.884190
    22  N    4.629816   4.460244   5.679945   5.850610   5.826534
    23  H    4.896318   5.154934   6.371632   6.335616   6.809938
    24  H    5.184245   4.929203   6.143268   6.428619   6.143775
    25  H    4.930587   4.516369   5.534216   5.559417   5.617306
    26  O    6.128094   6.762264   8.205981   8.437903   8.627036
    27  H    6.125750   6.935432   8.413120   8.710840   8.887726
    28  O    3.977731   4.649522   6.134761   6.487786   6.581357
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.443034   0.000000
     8  H    2.306560   1.996025   0.000000
     9  H    3.766479   1.012022   2.852060   0.000000
    10  H    3.705456   1.009285   2.084347   1.626823   0.000000
    11  O    2.898306   3.646171   2.681349   4.207479   4.322727
    12  H    2.253721   3.867172   2.831197   4.303846   4.511022
    13  O    4.093714   2.678571   2.515632   3.410565   3.333235
    14  Cu   5.027448   2.046824   3.143326   2.597734   2.527640
    15  Cl   5.940816   3.334627   3.658513   4.117214   2.974078
    16  C    7.638958   4.693983   5.841360   4.929367   5.154757
    17  C    7.588713   4.392015   5.957617   4.338965   4.836973
    18  C    8.691271   5.460105   7.210307   5.182616   5.857829
    19  H    9.231720   5.871656   7.633317   5.620821   6.099272
    20  H    8.200179   5.078727   6.948773   4.617244   5.529698
    21  H    9.431901   6.322894   8.006785   6.050552   6.802055
    22  N    6.577521   3.197783   4.876030   3.177195   3.482396
    23  H    7.178756   4.243050   5.795157   4.093099   4.886790
    24  H    7.032327   3.610601   5.155613   3.710861   3.622436
    25  H    6.517162   3.169170   5.063616   2.843774   3.446713
    26  O    8.849825   5.985764   7.047843   6.217063   6.434746
    27  H    8.957344   6.324211   7.138975   6.669018   6.786224
    28  O    6.713813   4.042493   4.868933   4.478615   4.535383
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959466   0.000000
    13  O    2.172859   2.993911   0.000000
    14  Cu   3.983961   4.614089   2.008960   0.000000
    15  Cl   5.379932   5.997667   3.545276   2.471569   0.000000
    16  C    5.996330   6.768744   3.962461   2.756665   4.037461
    17  C    6.402706   7.030001   4.495449   2.878678   4.369399
    18  C    7.707786   8.259310   5.913828   4.253969   5.614204
    19  H    8.424456   8.976593   6.540563   4.717247   5.634574
    20  H    7.463847   7.904967   5.871354   4.255503   5.859923
    21  H    8.216063   8.798617   6.468858   5.000869   6.458512
    22  N    5.852064   6.392764   3.973377   2.033698   3.355945
    23  H    5.869193   6.454479   4.180903   2.900542   4.891273
    24  H    6.447976   7.006510   4.484641   2.487556   2.935149
    25  H    6.142943   6.554954   4.493378   2.639475   4.018866
    26  O    7.001040   7.819876   5.017435   4.020338   5.030219
    27  H    6.882651   7.757169   4.957619   4.303041   5.187175
    28  O    4.923743   5.746088   2.844190   2.022818   3.397431
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.495158   0.000000
    18  C    2.808181   1.502786   0.000000
    19  H    3.354783   2.158287   1.083638   0.000000
    20  H    3.450324   1.999410   1.106090   1.800054   0.000000
    21  H    3.105064   2.162178   1.081420   1.790334   1.796980
    22  N    2.352310   1.472057   2.467414   2.761750   2.513291
    23  H    1.889500   1.093603   1.964162   2.913308   2.029535
    24  H    2.725907   2.063197   2.865332   2.781259   3.105529
    25  H    3.235334   2.052016   2.521318   2.788203   2.155723
    26  O    1.297453   2.378318   3.215286   3.678113   4.081607
    27  H    1.873482   3.212532   4.163255   4.634402   4.983870
    28  O    1.224848   2.360244   3.831666   4.390239   4.264846
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.414826   0.000000
    23  H    2.350804   1.998006   0.000000
    24  H    3.849498   1.013395   2.874307   0.000000
    25  H    3.536069   1.009227   2.327007   1.611103   0.000000
    26  O    3.125027   3.517708   2.760448   3.753016   4.349566
    27  H    4.041212   4.208110   3.466078   4.427612   5.098063
    28  O    4.225176   2.615092   2.469639   3.013983   3.529030
                   26         27         28
    26  O    0.000000
    27  H    0.964396   0.000000
    28  O    2.213868   2.308523   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 5.82D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.429263    1.078152    0.302250
      2          6           0        2.778701   -0.061653   -0.607042
      3          6           0        4.038352   -0.252964   -1.425034
      4          1           0        3.999870    0.216232   -2.404917
      5          1           0        4.168611   -1.318796   -1.561379
      6          1           0        4.912113    0.115343   -0.900463
      7          7           0        1.590933   -0.782577   -1.034602
      8          1           0        3.085624   -0.650617    0.281681
      9          1           0        1.412864   -0.703760   -2.027711
     10          1           0        1.718705   -1.762896   -0.831365
     11          8           0        3.293276    2.005390    0.585224
     12          1           0        4.069787    1.991272    0.021836
     13          8           0        1.353915    1.071997    0.883503
     14         29           0       -0.012163   -0.159235    0.074909
     15         17           0       -0.004048   -2.131246    1.564795
     16          6           0       -2.575107    0.779555    0.461170
     17          6           0       -2.675199    0.256747   -0.936024
     18          6           0       -3.707108    0.099534   -2.017140
     19          1           0       -4.205433   -0.861499   -1.968552
     20          1           0       -3.040807    0.147791   -2.898701
     21          1           0       -4.417112    0.915041   -2.034843
     22          7           0       -1.606683   -0.750391   -1.040424
     23          1           0       -2.179050    1.138490   -1.351153
     24          1           0       -1.895175   -1.627435   -0.622649
     25          1           0       -1.419277   -0.960095   -2.009673
     26          8           0       -3.658586    1.274630    0.975328
     27          1           0       -3.473074    1.717345    1.811778
     28          8           0       -1.481012    0.876373    1.003238
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7942572      0.3034938      0.2947472
 Leave Link  202 at Tue Jul  6 13:46:20 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1561.6579014976 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2207
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     155
 GePol: Fraction of low-weight points (<1% of avg)   =       7.02%
 GePol: Cavity surface area                          =    298.830 Ang**2
 GePol: Cavity volume                                =    306.314 Ang**3
 Leave Link  301 at Tue Jul  6 13:46:20 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.24D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.70D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 13:46:21 2021, MaxMem=  4294967296 cpu:        17.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 13:46:21 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.979476   -0.201524    0.000666    0.003677 Ang= -23.26 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.99539094036    
 Leave Link  401 at Tue Jul  6 13:46:51 2021, MaxMem=  4294967296 cpu:       414.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14612547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2200.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.92D-15 for   1530    639.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2200.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.15D-10 for   1835   1771.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    403.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.38D-15 for   2166    640.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for     85.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.20D-15 for   2178     19.
 E= -2747.42257825801    
 DIIS: error= 1.66D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42257825801     IErMin= 1 ErrMin= 1.66D-02
 ErrMax= 1.66D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-01 BMatP= 5.96D-01
 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.63D-02 MaxDP=1.61D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.68D-02    CP:  1.72D+00
 E= -2745.77033175564     Delta-E=        1.652246502368 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.32D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42257825801     IErMin= 1 ErrMin= 1.66D-02
 ErrMax= 5.32D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D+01 BMatP= 5.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.963D+00 0.373D-01
 Coeff:      0.963D+00 0.373D-01
 Gap=     0.306 Goal=   None    Shift=    0.000
 Gap=     0.367 Goal=   None    Shift=    0.000
 RMSDP=1.53D-01 MaxDP=2.45D+01 DE= 1.65D+00 OVMax= 3.53D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.40D-02    CP:  9.00D-01  2.92D-02
 E= -2747.52009638709     Delta-E=       -1.749764631450 Rises=F Damp=F
 DIIS: error= 4.37D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52009638709     IErMin= 3 ErrMin= 4.37D-03
 ErrMax= 4.37D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.55D-02 BMatP= 5.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-01 0.561D-01 0.957D+00
 Coeff:     -0.129D-01 0.561D-01 0.957D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.77D-03 MaxDP=5.68D-01 DE=-1.75D+00 OVMax= 1.88D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.78D-03    CP:  9.40D-01  5.71D-02  1.03D+00
 E= -2747.53021284533     Delta-E=       -0.010116458241 Rises=F Damp=F
 DIIS: error= 8.83D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.53021284533     IErMin= 4 ErrMin= 8.83D-04
 ErrMax= 8.83D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.14D-03 BMatP= 7.55D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-01 0.380D-02 0.168D+00 0.845D+00
 Coeff:     -0.164D-01 0.380D-02 0.168D+00 0.845D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.28D-04 MaxDP=4.63D-02 DE=-1.01D-02 OVMax= 7.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.23D-04    CP:  9.43D-01  5.45D-02  1.04D+00  9.87D-01
 E= -2747.53071220615     Delta-E=       -0.000499360817 Rises=F Damp=F
 DIIS: error= 3.04D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.53071220615     IErMin= 5 ErrMin= 3.04D-04
 ErrMax= 3.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.66D-04 BMatP= 3.14D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-02-0.268D-02 0.205D-01 0.321D+00 0.667D+00
 Coeff:     -0.566D-02-0.268D-02 0.205D-01 0.321D+00 0.667D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.76D-04 MaxDP=2.50D-02 DE=-4.99D-04 OVMax= 2.11D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.77D-04    CP:  9.44D-01  5.26D-02  1.05D+00  1.02D+00  9.18D-01
 E= -2747.53086536258     Delta-E=       -0.000153156434 Rises=F Damp=F
 DIIS: error= 8.50D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.53086536258     IErMin= 6 ErrMin= 8.50D-05
 ErrMax= 8.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.42D-05 BMatP= 6.66D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.125D-02-0.944D-03 0.235D-02-0.188D-02 0.149D+00 0.853D+00
 Coeff:     -0.125D-02-0.944D-03 0.235D-02-0.188D-02 0.149D+00 0.853D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.70D-04 MaxDP=2.69D-02 DE=-1.53D-04 OVMax= 1.22D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.51D-05    CP:  9.43D-01  5.12D-02  1.05D+00  1.01D+00  9.08D-01
                    CP:  1.10D+00
 E= -2747.53088039508     Delta-E=       -0.000015032500 Rises=F Damp=F
 DIIS: error= 5.98D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.53088039508     IErMin= 7 ErrMin= 5.98D-05
 ErrMax= 5.98D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-05 BMatP= 5.42D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-05-0.114D-03-0.135D-02-0.470D-01-0.273D-01 0.431D+00
 Coeff-Com:  0.645D+00
 Coeff:      0.254D-05-0.114D-03-0.135D-02-0.470D-01-0.273D-01 0.431D+00
 Coeff:      0.645D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.81D-05 MaxDP=8.89D-03 DE=-1.50D-05 OVMax= 6.70D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.16D-05    CP:  9.42D-01  5.09D-02  1.05D+00  1.01D+00  9.02D-01
                    CP:  1.14D+00  1.15D+00
 E= -2747.53088626862     Delta-E=       -0.000005873540 Rises=F Damp=F
 DIIS: error= 4.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.53088626862     IErMin= 8 ErrMin= 4.26D-05
 ErrMax= 4.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-06 BMatP= 1.72D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-03 0.479D-04-0.122D-02-0.797D-02-0.234D-01-0.494D-02
 Coeff-Com:  0.162D+00 0.876D+00
 Coeff:      0.152D-03 0.479D-04-0.122D-02-0.797D-02-0.234D-01-0.494D-02
 Coeff:      0.162D+00 0.876D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=2.30D-03 DE=-5.87D-06 OVMax= 7.47D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  9.42D-01  5.09D-02  1.05D+00  1.01D+00  9.02D-01
                    CP:  1.14D+00  1.22D+00  1.15D+00
 E= -2747.53088885832     Delta-E=       -0.000002589701 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.53088885832     IErMin= 9 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.30D-06 BMatP= 2.24D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-04 0.373D-04 0.599D-03 0.648D-02-0.294D-02-0.911D-01
 Coeff-Com: -0.961D-01 0.198D+00 0.985D+00
 Coeff:      0.379D-04 0.373D-04 0.599D-03 0.648D-02-0.294D-02-0.911D-01
 Coeff:     -0.961D-01 0.198D+00 0.985D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.06D-05 MaxDP=2.23D-03 DE=-2.59D-06 OVMax= 8.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.42D-01  5.07D-02  1.05D+00  1.01D+00  9.01D-01
                    CP:  1.15D+00  1.27D+00  1.20D+00  1.83D+00
 E= -2747.53089114428     Delta-E=       -0.000002285962 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.53089114428     IErMin=10 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.98D-07 BMatP= 1.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-03-0.415D-04 0.149D-02 0.316D-02 0.135D-01 0.647D-02
 Coeff-Com: -0.113D+00-0.646D+00-0.445D-01 0.178D+01
 Coeff:     -0.102D-03-0.415D-04 0.149D-02 0.316D-02 0.135D-01 0.647D-02
 Coeff:     -0.113D+00-0.646D+00-0.445D-01 0.178D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.57D-05 MaxDP=4.33D-03 DE=-2.29D-06 OVMax= 1.76D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.61D-06    CP:  9.42D-01  5.06D-02  1.05D+00  1.01D+00  8.99D-01
                    CP:  1.16D+00  1.33D+00  1.32D+00  3.00D+00  2.68D+00
 E= -2747.53089472207     Delta-E=       -0.000003577793 Rises=F Damp=F
 DIIS: error= 2.26D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.53089472207     IErMin=11 ErrMin= 2.26D-05
 ErrMax= 2.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.08D-07 BMatP= 8.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.558D-04-0.445D-04-0.963D-03-0.328D-02 0.829D-02 0.830D-01
 Coeff-Com:  0.666D-01-0.246D+00-0.848D+00 0.255D+00 0.169D+01
 Coeff:     -0.558D-04-0.445D-04-0.963D-03-0.328D-02 0.829D-02 0.830D-01
 Coeff:      0.666D-01-0.246D+00-0.848D+00 0.255D+00 0.169D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.44D-05 MaxDP=4.87D-03 DE=-3.58D-06 OVMax= 2.24D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.10D-05    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  8.99D-01
                    CP:  1.15D+00  1.34D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.53089754949     Delta-E=       -0.000002827412 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.53089754949     IErMin=12 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-07 BMatP= 5.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-04 0.751D-05-0.192D-02-0.306D-02-0.171D-02 0.448D-01
 Coeff-Com:  0.105D+00 0.254D+00-0.427D+00-0.933D+00 0.812D+00 0.115D+01
 Coeff:      0.338D-04 0.751D-05-0.192D-02-0.306D-02-0.171D-02 0.448D-01
 Coeff:      0.105D+00 0.254D+00-0.427D+00-0.933D+00 0.812D+00 0.115D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.51D-05 MaxDP=3.33D-03 DE=-2.83D-06 OVMax= 1.80D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.03D-01
                    CP:  1.16D+00  1.35D+00  1.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.93D+00
 E= -2747.53089855878     Delta-E=       -0.000001009290 Rises=F Damp=F
 DIIS: error= 5.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.53089855878     IErMin=13 ErrMin= 5.18D-06
 ErrMax= 5.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-08 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.307D-04 0.854D-05-0.820D-03-0.163D-03-0.166D-02 0.185D-02
 Coeff-Com:  0.300D-01 0.157D+00 0.133D-02-0.433D+00-0.396D-01 0.477D+00
 Coeff-Com:  0.809D+00
 Coeff:      0.307D-04 0.854D-05-0.820D-03-0.163D-03-0.166D-02 0.185D-02
 Coeff:      0.300D-01 0.157D+00 0.133D-02-0.433D+00-0.396D-01 0.477D+00
 Coeff:      0.809D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.36D-03 DE=-1.01D-06 OVMax= 5.07D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.42D-06    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.05D-01
                    CP:  1.16D+00  1.35D+00  1.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.17D+00  1.24D+00
 E= -2747.53089865644     Delta-E=       -0.000000097661 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.53089865644     IErMin=14 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-08 BMatP= 5.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.437D-05 0.633D-06 0.209D-03 0.522D-03 0.140D-03-0.869D-02
 Coeff-Com: -0.185D-01-0.353D-01 0.999D-01 0.144D+00-0.232D+00-0.160D+00
 Coeff-Com:  0.309D+00 0.901D+00
 Coeff:      0.437D-05 0.633D-06 0.209D-03 0.522D-03 0.140D-03-0.869D-02
 Coeff:     -0.185D-01-0.353D-01 0.999D-01 0.144D+00-0.232D+00-0.160D+00
 Coeff:      0.309D+00 0.901D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.26D-06 MaxDP=5.28D-04 DE=-9.77D-08 OVMax= 2.22D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.06D-01
                    CP:  1.16D+00  1.36D+00  1.31D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.25D+00  1.35D+00  1.53D+00
 E= -2747.53089868330     Delta-E=       -0.000000026860 Rises=F Damp=F
 DIIS: error= 2.40D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.53089868330     IErMin=15 ErrMin= 2.40D-06
 ErrMax= 2.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-09 BMatP= 1.60D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-05-0.218D-05 0.196D-03 0.524D-04 0.424D-03-0.586D-03
 Coeff-Com: -0.758D-02-0.377D-01-0.385D-02 0.114D+00 0.240D-02-0.121D+00
 Coeff-Com: -0.182D+00 0.299D-01 0.120D+01
 Coeff:     -0.652D-05-0.218D-05 0.196D-03 0.524D-04 0.424D-03-0.586D-03
 Coeff:     -0.758D-02-0.377D-01-0.385D-02 0.114D+00 0.240D-02-0.121D+00
 Coeff:     -0.182D+00 0.299D-01 0.120D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=3.01D-04 DE=-2.69D-08 OVMax= 1.33D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.36D-07    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.07D-01
                    CP:  1.16D+00  1.37D+00  1.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.28D+00  1.41D+00  2.04D+00  1.66D+00
 E= -2747.53089870077     Delta-E=       -0.000000017472 Rises=F Damp=F
 DIIS: error= 2.14D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.53089870077     IErMin=16 ErrMin= 2.14D-06
 ErrMax= 2.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.86D-09 BMatP= 6.82D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-05-0.984D-06-0.132D-03-0.239D-03-0.833D-04 0.420D-02
 Coeff-Com:  0.102D-01 0.263D-01-0.499D-01-0.877D-01 0.107D+00 0.990D-01
 Coeff-Com: -0.106D+00-0.438D+00-0.250D+00 0.169D+01
 Coeff:     -0.183D-05-0.984D-06-0.132D-03-0.239D-03-0.833D-04 0.420D-02
 Coeff:      0.102D-01 0.263D-01-0.499D-01-0.877D-01 0.107D+00 0.990D-01
 Coeff:     -0.106D+00-0.438D+00-0.250D+00 0.169D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=2.28D-04 DE=-1.75D-08 OVMax= 1.58D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.60D-07    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.07D-01
                    CP:  1.16D+00  1.37D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  1.48D+00  2.42D+00  2.36D+00
                    CP:  2.47D+00
 E= -2747.53089872062     Delta-E=       -0.000000019851 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.53089872062     IErMin=17 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-09 BMatP= 4.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-05 0.163D-05-0.278D-03-0.212D-03-0.547D-03 0.294D-02
 Coeff-Com:  0.135D-01 0.535D-01-0.221D-01-0.165D+00 0.479D-01 0.179D+00
 Coeff-Com:  0.148D+00-0.222D+00-0.142D+01 0.688D+00 0.170D+01
 Coeff:      0.633D-05 0.163D-05-0.278D-03-0.212D-03-0.547D-03 0.294D-02
 Coeff:      0.135D-01 0.535D-01-0.221D-01-0.165D+00 0.479D-01 0.179D+00
 Coeff:      0.148D+00-0.222D+00-0.142D+01 0.688D+00 0.170D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=3.21D-04 DE=-1.99D-08 OVMax= 2.49D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.07D-01
                    CP:  1.17D+00  1.38D+00  1.34D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.37D+00  1.59D+00  2.88D+00  3.00D+00
                    CP:  3.00D+00  2.61D+00
 E= -2747.53089874267     Delta-E=       -0.000000022051 Rises=F Damp=F
 DIIS: error= 9.26D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.53089874267     IErMin=18 ErrMin= 9.26D-07
 ErrMax= 9.26D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-09 BMatP= 3.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.304D-05 0.496D-06 0.467D-05 0.171D-03-0.601D-04-0.231D-02
 Coeff-Com: -0.358D-02-0.264D-02 0.320D-01 0.133D-01-0.660D-01-0.184D-01
 Coeff-Com:  0.119D+00 0.262D+00-0.214D+00-0.109D+01 0.531D+00 0.144D+01
 Coeff:      0.304D-05 0.496D-06 0.467D-05 0.171D-03-0.601D-04-0.231D-02
 Coeff:     -0.358D-02-0.264D-02 0.320D-01 0.133D-01-0.660D-01-0.184D-01
 Coeff:      0.119D+00 0.262D+00-0.214D+00-0.109D+01 0.531D+00 0.144D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.52D-06 MaxDP=2.87D-04 DE=-2.21D-08 OVMax= 2.20D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.42D-01  5.05D-02  1.05D+00  1.00D+00  9.07D-01
                    CP:  1.17D+00  1.39D+00  1.35D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.42D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.28D+00
 E= -2747.53089875209     Delta-E=       -0.000000009419 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.53089875209     IErMin=19 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D-10 BMatP= 1.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.107D-05-0.303D-06 0.897D-04 0.715D-04 0.101D-03-0.138D-02
 Coeff-Com: -0.480D-02-0.164D-01 0.140D-01 0.515D-01-0.294D-01-0.570D-01
 Coeff-Com: -0.146D-01 0.124D+00 0.384D+00-0.469D+00-0.394D+00 0.363D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.107D-05-0.303D-06 0.897D-04 0.715D-04 0.101D-03-0.138D-02
 Coeff:     -0.480D-02-0.164D-01 0.140D-01 0.515D-01-0.294D-01-0.570D-01
 Coeff:     -0.146D-01 0.124D+00 0.384D+00-0.469D+00-0.394D+00 0.363D+00
 Coeff:      0.105D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.13D-04 DE=-9.42D-09 OVMax= 7.36D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  9.42D-01  5.04D-02  1.05D+00  1.00D+00  9.07D-01
                    CP:  1.17D+00  1.39D+00  1.34D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.68D+00  1.51D+00
 E= -2747.53089875306     Delta-E=       -0.000000000971 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53089875306     IErMin=20 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.03D-11 BMatP= 2.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.615D-06-0.147D-06 0.188D-04-0.259D-04 0.247D-04 0.169D-03
 Coeff-Com: -0.371D-03-0.316D-02-0.298D-02 0.905D-02 0.510D-02-0.882D-02
 Coeff-Com: -0.221D-01-0.182D-01 0.120D+00 0.844D-01-0.186D+00-0.159D+00
 Coeff-Com:  0.258D+00 0.924D+00
 Coeff:     -0.615D-06-0.147D-06 0.188D-04-0.259D-04 0.247D-04 0.169D-03
 Coeff:     -0.371D-03-0.316D-02-0.298D-02 0.905D-02 0.510D-02-0.882D-02
 Coeff:     -0.221D-01-0.182D-01 0.120D+00 0.844D-01-0.186D+00-0.159D+00
 Coeff:      0.258D+00 0.924D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.77D-07 MaxDP=3.54D-05 DE=-9.71D-10 OVMax= 1.28D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.53089875302     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53089875306     IErMin=20 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.95D-11 BMatP= 5.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-06-0.205D-04-0.110D-04-0.118D-05 0.346D-03 0.104D-02
 Coeff-Com:  0.340D-02-0.382D-02-0.106D-01 0.775D-02 0.119D-01-0.550D-04
 Coeff-Com: -0.337D-01-0.766D-01 0.131D+00 0.702D-01-0.117D+00-0.226D+00
 Coeff-Com:  0.157D+00 0.109D+01
 Coeff:      0.125D-06-0.205D-04-0.110D-04-0.118D-05 0.346D-03 0.104D-02
 Coeff:      0.340D-02-0.382D-02-0.106D-01 0.775D-02 0.119D-01-0.550D-04
 Coeff:     -0.337D-01-0.766D-01 0.131D+00 0.702D-01-0.117D+00-0.226D+00
 Coeff:      0.157D+00 0.109D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=1.79D-05 DE= 4.37D-11 OVMax= 4.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  1.00D+00
 E= -2747.53089875301     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 1.06D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53089875306     IErMin=20 ErrMin= 1.06D-07
 ErrMax= 1.06D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.02D-11 BMatP= 1.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.676D-05 0.776D-05 0.198D-06 0.606D-05 0.209D-03 0.109D-02
 Coeff-Com:  0.244D-03-0.321D-02-0.190D-03 0.312D-02 0.496D-02-0.316D-03
 Coeff-Com: -0.356D-01-0.581D-02 0.545D-01 0.230D-01-0.930D-01-0.204D+00
 Coeff-Com:  0.146D+00 0.111D+01
 Coeff:     -0.676D-05 0.776D-05 0.198D-06 0.606D-05 0.209D-03 0.109D-02
 Coeff:      0.244D-03-0.321D-02-0.190D-03 0.312D-02 0.496D-02-0.316D-03
 Coeff:     -0.356D-01-0.581D-02 0.545D-01 0.230D-01-0.930D-01-0.204D+00
 Coeff:      0.146D+00 0.111D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.05D-08 MaxDP=6.17D-06 DE= 1.82D-12 OVMax= 2.49D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.72D-08    CP:  1.00D+00  1.16D+00
 E= -2747.53089875302     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 8.94D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.53089875306     IErMin=20 ErrMin= 8.94D-08
 ErrMax= 8.94D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.12D-12 BMatP= 1.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.629D-05-0.189D-04-0.391D-04-0.893D-05 0.658D-04 0.712D-03
 Coeff-Com: -0.338D-03-0.138D-02-0.952D-04 0.353D-02 0.963D-02 0.665D-02
 Coeff-Com: -0.503D-01-0.171D-02 0.589D-01 0.698D-01-0.143D+00-0.568D+00
 Coeff-Com:  0.197D+00 0.142D+01
 Coeff:     -0.629D-05-0.189D-04-0.391D-04-0.893D-05 0.658D-04 0.712D-03
 Coeff:     -0.338D-03-0.138D-02-0.952D-04 0.353D-02 0.963D-02 0.665D-02
 Coeff:     -0.503D-01-0.171D-02 0.589D-01 0.698D-01-0.143D+00-0.568D+00
 Coeff:      0.197D+00 0.142D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=9.04D-06 DE=-9.09D-12 OVMax= 3.63D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  1.00D+00  1.38D+00  2.10D+00
 E= -2747.53089875303     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 6.54D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.53089875306     IErMin=20 ErrMin= 6.54D-08
 ErrMax= 6.54D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.96D-12 BMatP= 7.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-05 0.221D-04 0.332D-04 0.123D-03-0.707D-03-0.182D-03
 Coeff-Com:  0.146D-02 0.440D-03-0.393D-02-0.668D-02 0.121D-01 0.318D-01
 Coeff-Com: -0.309D-01-0.413D-01 0.376D-01 0.221D+00 0.485D-01-0.115D+01
 Coeff-Com: -0.312D+00 0.219D+01
 Coeff:      0.419D-05 0.221D-04 0.332D-04 0.123D-03-0.707D-03-0.182D-03
 Coeff:      0.146D-02 0.440D-03-0.393D-02-0.668D-02 0.121D-01 0.318D-01
 Coeff:     -0.309D-01-0.413D-01 0.376D-01 0.221D+00 0.485D-01-0.115D+01
 Coeff:     -0.312D+00 0.219D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.59D-05 DE=-7.28D-12 OVMax= 5.94D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.86D-08    CP:  1.00D+00  1.91D+00  3.00D+00  3.00D+00
 E= -2747.53089875300     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 3.06D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.53089875306     IErMin=20 ErrMin= 3.06D-08
 ErrMax= 3.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-12 BMatP= 3.96D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-04 0.194D-04 0.662D-04-0.315D-03 0.571D-05 0.663D-03
 Coeff-Com:  0.353D-04-0.184D-02-0.449D-02 0.512D-03 0.227D-01-0.559D-02
 Coeff-Com: -0.273D-01-0.190D-01 0.896D-01 0.221D+00-0.235D+00-0.635D+00
 Coeff-Com:  0.315D+00 0.128D+01
 Coeff:      0.144D-04 0.194D-04 0.662D-04-0.315D-03 0.571D-05 0.663D-03
 Coeff:      0.353D-04-0.184D-02-0.449D-02 0.512D-03 0.227D-01-0.559D-02
 Coeff:     -0.273D-01-0.190D-01 0.896D-01 0.221D+00-0.235D+00-0.635D+00
 Coeff:      0.315D+00 0.128D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=7.50D-06 DE= 3.27D-11 OVMax= 3.19D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.07D-08    CP:  1.00D+00  1.95D+00  3.00D+00  3.00D+00  1.13D+00
 E= -2747.53089875311     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53089875311     IErMin=20 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.08D-13 BMatP= 1.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05-0.982D-05 0.902D-04-0.395D-04-0.176D-03-0.637D-05
 Coeff-Com:  0.880D-03 0.768D-03-0.400D-02-0.344D-02 0.785D-02 0.510D-02
 Coeff-Com: -0.157D-01-0.407D-01 0.363D-01 0.270D+00-0.498D-01-0.525D+00
 Coeff-Com:  0.203D+00 0.111D+01
 Coeff:     -0.358D-05-0.982D-05 0.902D-04-0.395D-04-0.176D-03-0.637D-05
 Coeff:      0.880D-03 0.768D-03-0.400D-02-0.344D-02 0.785D-02 0.510D-02
 Coeff:     -0.157D-01-0.407D-01 0.363D-01 0.270D+00-0.498D-01-0.525D+00
 Coeff:      0.203D+00 0.111D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=3.28D-06 DE=-1.08D-10 OVMax= 1.07D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.85D-09    CP:  1.00D+00  1.99D+00  3.00D+00  3.00D+00  1.20D+00
                    CP:  1.29D+00
 E= -2747.53089875303     Delta-E=        0.000000000077 Rises=F Damp=F
 DIIS: error= 4.70D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53089875311     IErMin=20 ErrMin= 4.70D-09
 ErrMax= 4.70D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-13 BMatP= 3.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.132D-03-0.599D-04-0.287D-03 0.940D-06 0.111D-02
 Coeff-Com:  0.201D-02-0.200D-02-0.106D-01 0.595D-02 0.133D-01 0.373D-03
 Coeff-Com: -0.545D-01-0.731D-01 0.222D+00 0.228D+00-0.375D+00-0.391D+00
 Coeff-Com:  0.507D+00 0.927D+00
 Coeff:     -0.175D-04 0.132D-03-0.599D-04-0.287D-03 0.940D-06 0.111D-02
 Coeff:      0.201D-02-0.200D-02-0.106D-01 0.595D-02 0.133D-01 0.373D-03
 Coeff:     -0.545D-01-0.731D-01 0.222D+00 0.228D+00-0.375D+00-0.391D+00
 Coeff:      0.507D+00 0.927D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.28D-08 MaxDP=1.43D-06 DE= 7.73D-11 OVMax= 4.90D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  3.76D-09    CP:  1.00D+00  2.02D+00  3.00D+00  3.00D+00  1.29D+00
                    CP:  1.33D+00  1.59D+00
 E= -2747.53089875304     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 2.48D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53089875311     IErMin=20 ErrMin= 2.48D-09
 ErrMax= 2.48D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.377D-04 0.547D-04-0.436D-04-0.298D-03-0.285D-03
 Coeff-Com:  0.128D-02 0.119D-02-0.228D-02-0.179D-02 0.406D-02 0.110D-01
 Coeff-Com: -0.753D-02-0.669D-01 0.121D-01 0.125D+00-0.525D-01-0.251D+00
 Coeff-Com:  0.116D-01 0.122D+01
 Coeff:     -0.290D-04 0.377D-04 0.547D-04-0.436D-04-0.298D-03-0.285D-03
 Coeff:      0.128D-02 0.119D-02-0.228D-02-0.179D-02 0.406D-02 0.110D-01
 Coeff:     -0.753D-02-0.669D-01 0.121D-01 0.125D+00-0.525D-01-0.251D+00
 Coeff:      0.116D-01 0.122D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.22D-09 MaxDP=1.14D-06 DE=-6.37D-12 OVMax= 1.35D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.86D-09    CP:  1.00D+00  2.02D+00  3.00D+00  3.00D+00  1.31D+00
                    CP:  1.35D+00  1.44D+00  1.14D+00
 E= -2747.53089875306     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.84D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.53089875311     IErMin=20 ErrMin= 1.84D-09
 ErrMax= 1.84D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.57D-15 BMatP= 1.53D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.03D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.20D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.45D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.45D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.98D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.967D-04 0.458D-03-0.610D-03-0.745D-03 0.117D-02 0.525D-02
 Coeff-Com:  0.151D-02-0.298D-01-0.105D-01 0.523D-01 0.233D-01-0.101D+00
 Coeff-Com: -0.958D-01 0.265D+00 0.889D+00
 Coeff:      0.967D-04 0.458D-03-0.610D-03-0.745D-03 0.117D-02 0.525D-02
 Coeff:      0.151D-02-0.298D-01-0.105D-01 0.523D-01 0.233D-01-0.101D+00
 Coeff:     -0.958D-01 0.265D+00 0.889D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.46D-09 MaxDP=3.12D-07 DE=-2.18D-11 OVMax= 3.46D-08

 Error on total polarization charges =  0.01537
 SCF Done:  E(UBHandHLYP) =  -2747.53089875     A.U. after   29 cycles
            NFock= 29  Conv=0.15D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739237254006D+03 PE=-9.630037693215D+03 EE= 2.581611638959D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 13:52:59 2021, MaxMem=  4294967296 cpu:      5138.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15152183D+03


 **** Warning!!: The largest beta MO coefficient is  0.15380888D+03

 Leave Link  801 at Tue Jul  6 13:52:59 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 13:53:03 2021, MaxMem=  4294967296 cpu:        53.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 13:53:03 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 13:58:24 2021, MaxMem=  4294967296 cpu:      4461.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.75D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D+01 5.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-01 6.99D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-03 4.53D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.37D-05 4.55D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-07 5.53D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.56D-09 2.58D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.71D-11 2.38D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D-13 1.74D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 8.20D-15 8.30D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-15 3.92D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   630 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.03 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 15:04:27 2021, MaxMem=  4294967296 cpu:     55384.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Tue Jul  6 15:04:43 2021, MaxMem=  4294967296 cpu:       222.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 15:04:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 15:08:37 2021, MaxMem=  4294967296 cpu:      3285.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 9.54687664D-01 2.07311213D+00-5.45871263D+00
 Polarizability= 1.78150807D+02-2.40285567D-01 1.44399659D+02
                -1.86464384D+00 4.43358151D+00 1.48550968D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.005358662   -0.020893334   -0.012215355
      2        6          -0.020624127    0.051884203    0.025510400
      3        6           0.004020730   -0.022860524   -0.007199238
      4        1           0.000621943   -0.000102249    0.000868031
      5        1          -0.000687565    0.000327307   -0.000717820
      6        1          -0.000733972   -0.000003852    0.001176479
      7        7           0.010918354   -0.008165366   -0.004866094
      8        1           0.001687987    0.001325869   -0.003961166
      9        1          -0.003135989   -0.002222852    0.001775280
     10        1           0.002775920   -0.000091014   -0.002726104
     11        8          -0.001666562    0.000196814    0.001526377
     12        1          -0.001213315    0.000403316   -0.000137262
     13        8           0.002064278   -0.002871001   -0.000957470
     14       29          -0.000414586    0.005020809    0.003702977
     15       17          -0.000575670   -0.000100646    0.000468918
     16        6           0.024138906    0.000939180    0.004873920
     17        6          -0.051127851   -0.031886909   -0.004337464
     18        6           0.004106737    0.012716349   -0.000416247
     19        1           0.004048998   -0.001635952   -0.002050177
     20        1           0.021200436    0.004807927    0.000755314
     21        1           0.001033530   -0.000368669   -0.001006686
     22        7          -0.001992880    0.012812964   -0.001624796
     23        1          -0.003389790   -0.004440431    0.003937291
     24        1           0.001115753   -0.000002513   -0.001380882
     25        1          -0.001237493   -0.001523232    0.000556066
     26        8           0.000663665    0.000709540    0.000721097
     27        1           0.000172619    0.000064002    0.000026434
     28        8           0.002871286    0.005960260   -0.002301824
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.051884203 RMS     0.011185591
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 15:08:38 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.013014736 RMS     0.003077344
 Search for a local minimum.
 Step number   6 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30773D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -6.73D-02 DEPred=-6.92D-02 R= 9.72D-01
 TightC=F SS=  1.41D+00  RLast= 2.08D+00 DXNew= 1.4270D+00 6.2400D+00
 Trust test= 9.72D-01 RLast= 2.08D+00 DXMaxT set to 1.43D+00
 ITU=  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00327  -0.00015   0.00064   0.00165   0.00223
     Eigenvalues ---    0.00280   0.00428   0.00535   0.00826   0.01033
     Eigenvalues ---    0.01094   0.01235   0.01309   0.01586   0.01628
     Eigenvalues ---    0.01837   0.02079   0.02403   0.02934   0.03191
     Eigenvalues ---    0.03381   0.03681   0.03817   0.04212   0.04542
     Eigenvalues ---    0.04644   0.04702   0.04925   0.04990   0.05403
     Eigenvalues ---    0.05879   0.06310   0.06326   0.06531   0.06760
     Eigenvalues ---    0.07767   0.08155   0.08318   0.09475   0.09995
     Eigenvalues ---    0.10927   0.13082   0.13401   0.14319   0.14532
     Eigenvalues ---    0.15955   0.16306   0.16472   0.17866   0.19330
     Eigenvalues ---    0.20136   0.22231   0.24188   0.25194   0.27489
     Eigenvalues ---    0.28645   0.30323   0.31190   0.31961   0.33065
     Eigenvalues ---    0.33541   0.35973   0.36124   0.36562   0.36752
     Eigenvalues ---    0.37019   0.37297   0.38267   0.46506   0.47101
     Eigenvalues ---    0.47871   0.48047   0.51460   0.52437   0.55323
     Eigenvalues ---    0.56163   0.78109   0.81359
 Eigenvalue     1 is  -3.27D-03 should be greater than     0.000000 Eigenvector:
                          D66       D62       A38       A37       A43
   1                    0.56012   0.54083   0.23046   0.21403  -0.21306
                          D76       D74       D78       D75       D73
   1                    0.19402   0.16958   0.15113   0.14332   0.11888
 Eigenvalue     2 is  -1.47D-04 should be greater than     0.000000 Eigenvector:
                          D57       D44       D40       D36       D32
   1                    0.32396  -0.26020  -0.25258  -0.24949  -0.23003
                          D42       D45       D47       D46       D48
   1                   -0.21112  -0.20081  -0.19524  -0.19420  -0.17949
 RFO step:  Lambda=-3.08124955D-02 EMin=-3.26781820D-03
 Quartic linear search produced a step of  0.63531.
 Iteration  1 RMS(Cart)=  0.12321395 RMS(Int)=  0.08629776
 Iteration  2 RMS(Cart)=  0.07511223 RMS(Int)=  0.04933697
 Iteration  3 RMS(Cart)=  0.02198357 RMS(Int)=  0.03700079
 Iteration  4 RMS(Cart)=  0.01049724 RMS(Int)=  0.03304011
 Iteration  5 RMS(Cart)=  0.00600854 RMS(Int)=  0.03192030
 Iteration  6 RMS(Cart)=  0.00351418 RMS(Int)=  0.03168257
 Iteration  7 RMS(Cart)=  0.00169723 RMS(Int)=  0.03166069
 Iteration  8 RMS(Cart)=  0.00034828 RMS(Int)=  0.03165999
 Iteration  9 RMS(Cart)=  0.00005712 RMS(Int)=  0.03165996
 Iteration 10 RMS(Cart)=  0.00001476 RMS(Int)=  0.03165996
 Iteration 11 RMS(Cart)=  0.00000239 RMS(Int)=  0.03165996
 Iteration 12 RMS(Cart)=  0.00000063 RMS(Int)=  0.03165996
 ITry= 1 IFail=0 DXMaxC= 8.12D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.83338  -0.00059   0.02488  -0.00131   0.03074   2.86411
    R2        2.45400   0.00214  -0.00652   0.00367  -0.00285   2.45115
    R3        2.31000   0.00249  -0.00499   0.00348  -0.00165   2.30836
    R4        2.86119   0.00462  -0.03349   0.01827  -0.01522   2.84597
    R5        2.74715   0.00677  -0.02832   0.03332   0.01486   2.76202
    R6        2.09658  -0.00140  -0.01971  -0.02007  -0.03978   2.05680
    R7        2.05433  -0.00041   0.00208  -0.00322  -0.00114   2.05319
    R8        2.04541   0.00079  -0.00127   0.00441   0.00314   2.04854
    R9        2.04779   0.00129   0.00099   0.00168   0.00267   2.05046
   R10        1.91244  -0.00102   0.00043  -0.00263  -0.00220   1.91025
   R11        1.90727   0.00004   0.00020  -0.00125  -0.00104   1.90623
   R12        3.86794   0.00071  -0.01236   0.02185   0.00734   3.87528
   R13        1.81313   0.00090   0.00058   0.00067   0.00125   1.81438
   R14        3.79639   0.00119  -0.01168   0.01294  -0.00908   3.78730
   R15        4.67059   0.00003   0.01927  -0.05733  -0.03805   4.63253
   R16        3.84313   0.00184   0.00700   0.03028   0.01231   3.85544
   R17        3.82257   0.00207   0.00834   0.08380   0.09493   3.91751
   R18        2.82544   0.00218  -0.00856   0.00682  -0.00088   2.82456
   R19        2.45183   0.00101  -0.00412  -0.00205  -0.00617   2.44566
   R20        2.31463  -0.00191   0.00426  -0.00378   0.01862   2.33325
   R21        2.83985   0.00697  -0.02216   0.01116  -0.01462   2.82523
   R22        3.77834   0.00186   0.09876   0.04077   0.16349   3.94183
   R23        2.78179   0.00727  -0.00713  -0.02848  -0.02092   2.76086
   R24        2.06661   0.00552   0.02653  -0.02199   0.00454   2.07115
   R25        2.04778   0.00094  -0.00451   0.00243  -0.00209   2.04569
   R26        2.09021  -0.00058   0.05377  -0.08300  -0.07093   2.01928
   R27        2.04359   0.00067   0.00219   0.00640   0.00859   2.05218
   R28        1.91504   0.00026   0.00097  -0.00105  -0.00008   1.91496
   R29        1.90716   0.00010  -0.00057   0.00203   0.00146   1.90862
   R30        1.82244  -0.00001   0.00038  -0.00014   0.00024   1.82268
    A1        2.11752  -0.00102   0.00383   0.00017  -0.00165   2.11586
    A2        2.08239  -0.00067  -0.01221   0.00303   0.00012   2.08251
    A3        2.07748   0.00153   0.00517  -0.00130  -0.00240   2.07508
    A4        2.23647  -0.01052  -0.03119  -0.08354  -0.15757   2.07890
    A5        1.94436  -0.00060  -0.00756   0.00162  -0.05358   1.89078
    A6        1.55303   0.00512   0.10056   0.08262   0.19654   1.74957
    A7        2.04676   0.00760   0.00805   0.02555  -0.05457   1.99219
    A8        1.70675   0.00338   0.06628   0.07656   0.16380   1.87055
    A9        1.77049  -0.00002   0.09901  -0.01541   0.08235   1.85284
   A10        1.98557  -0.00130   0.02669  -0.02635   0.00036   1.98594
   A11        1.86774   0.00140  -0.01874   0.02532   0.00622   1.87396
   A12        1.94588  -0.00072  -0.01957   0.00589  -0.01383   1.93205
   A13        1.89201   0.00014   0.02991  -0.01872   0.01104   1.90305
   A14        1.89461   0.00071  -0.02188   0.02701   0.00531   1.89992
   A15        1.87405  -0.00016   0.00539  -0.01405  -0.00924   1.86481
   A16        1.97551  -0.00049   0.01074  -0.02176  -0.01593   1.95958
   A17        1.89549   0.00054  -0.01250   0.01338  -0.00829   1.88720
   A18        1.90654  -0.00077  -0.00057  -0.00606   0.01516   1.92169
   A19        1.87080  -0.00039   0.01433  -0.01139   0.00725   1.87805
   A20        1.95024   0.00026  -0.02603   0.00604  -0.03206   1.91818
   A21        1.86064   0.00097   0.01476   0.02293   0.03678   1.89742
   A22        1.98233   0.00015  -0.00591   0.01066   0.00475   1.98708
   A23        1.99313   0.00075  -0.01122   0.00537  -0.00403   1.98910
   A24        1.44269   0.00034   0.00657  -0.00056  -0.00927   1.43342
   A25        1.65209   0.00043   0.00200   0.07514   0.07927   1.73136
   A26        1.80110  -0.00014   0.00141  -0.01930  -0.00454   1.79655
   A27        2.91044  -0.00086  -0.00315  -0.10337  -0.09175   2.81870
   A28        1.81743   0.00175   0.00686   0.00017   0.01197   1.82939
   A29        2.77078  -0.00203   0.02968  -0.01044   0.01962   2.79041
   A30        1.56608  -0.00136  -0.00599  -0.03992  -0.01464   1.55144
   A31        1.67221   0.00024  -0.03971   0.00785  -0.03702   1.63520
   A32        1.70542   0.00028   0.00259   0.02936   0.01759   1.72301
   A33        1.40116   0.00055   0.00400   0.02191   0.00248   1.40364
   A34        2.03514   0.00064   0.00340   0.01516   0.02677   2.06191
   A35        2.09555  -0.00119  -0.00013  -0.03255  -0.04876   2.04679
   A36        2.14170   0.00091   0.00149   0.02420   0.02820   2.16991
   A37        2.42618  -0.00474  -0.07440  -0.23373  -0.30219   2.12399
   A38        2.81960  -0.00501   0.04912  -0.26794  -0.25938   2.56022
   A39        1.83062   0.00046  -0.00290   0.08212   0.05090   1.88152
   A40        1.61324  -0.00079   0.05605   0.00480   0.13026   1.74350
   A41        1.95609   0.00267   0.03948   0.12567   0.11885   2.07494
   A42        1.69390   0.00289   0.10765  -0.01467   0.11706   1.81095
   A43        1.59663   0.00609   0.04859   0.24535   0.22494   1.82156
   A44        1.32253   0.00081   0.06227  -0.04635   0.11598   1.43850
   A45        1.76745   0.00179  -0.09361   0.09312  -0.01597   1.75148
   A46        1.95659   0.00786  -0.04168   0.08153  -0.00954   1.94705
   A47        1.96461  -0.00075  -0.04740  -0.02168  -0.04712   1.91749
   A48        1.92991   0.00277   0.09807  -0.01450  -0.00625   1.92366
   A49        1.94722  -0.00377  -0.03263  -0.00715  -0.04929   1.89793
   A50        1.92789  -0.00357   0.00257  -0.09220  -0.03135   1.89654
   A51        1.90852  -0.00234  -0.02452  -0.05872  -0.05817   1.85036
   A52        1.82212   0.00086  -0.00033   0.01855  -0.02115   1.80097
   A53        2.02808   0.00069   0.01789   0.02808   0.06934   2.09742
   A54        1.93504   0.00041   0.01401   0.00906   0.03351   1.96855
   A55        1.92310   0.00083   0.00127  -0.00439  -0.03014   1.89296
   A56        1.84310  -0.00034  -0.00680   0.01212   0.01216   1.85527
   A57        1.93717   0.00031   0.00047   0.00433   0.00480   1.94197
   A58        1.98783   0.00171  -0.01916  -0.01913  -0.01781   1.97002
    D1       -0.12433  -0.00701  -0.20277  -0.16519  -0.34755  -0.47188
    D2       -2.89923   0.00220   0.11675   0.00526   0.11187  -2.78736
    D3        1.60554   0.00023  -0.03049  -0.01105  -0.04646   1.55908
    D4        3.13394  -0.00557  -0.15552  -0.18410  -0.31308   2.82086
    D5        0.35904   0.00364   0.16400  -0.01364   0.14633   0.50537
    D6       -1.41938   0.00167   0.01676  -0.02996  -0.01200  -1.43137
    D7        0.22102   0.00003   0.07671  -0.04377   0.03581   0.25683
    D8       -3.03693  -0.00155   0.02918  -0.02464   0.00166  -3.03527
    D9       -0.33098  -0.00149  -0.09138   0.00380  -0.09178  -0.42276
   D10        2.92459   0.00008  -0.04520  -0.01476  -0.05818   2.86641
   D11       -1.51715   0.00664   0.47122   0.05233   0.50433  -1.01282
   D12        2.67683   0.00629   0.43082   0.07434   0.48597  -3.12038
   D13        0.63243   0.00604   0.44752   0.07289   0.50089   1.13332
   D14        1.23946  -0.00476   0.13696  -0.13258   0.01845   1.25790
   D15       -0.84974  -0.00511   0.09656  -0.11057   0.00009  -0.84965
   D16       -2.89415  -0.00536   0.11326  -0.11203   0.01500  -2.87914
   D17        3.11051  -0.00051   0.28651  -0.09824   0.19368  -2.97899
   D18        1.02131  -0.00086   0.24610  -0.07623   0.17532   1.19664
   D19       -1.02309  -0.00111   0.26280  -0.07769   0.19024  -0.83285
   D20        1.99367  -0.00471  -0.16958   0.00216  -0.16601   1.82766
   D21       -2.21417  -0.00514  -0.15332  -0.01659  -0.17216  -2.38633
   D22       -0.19128  -0.00410  -0.14291   0.01479  -0.12433  -0.31561
   D23       -0.82510   0.00739   0.10852   0.17698   0.29217  -0.53293
   D24        1.25024   0.00696   0.12478   0.15822   0.28602   1.53627
   D25       -3.01005   0.00800   0.13519   0.18961   0.33385  -2.67620
   D26       -2.65882   0.00077  -0.02210   0.08698   0.06943  -2.58940
   D27       -0.58348   0.00034  -0.00583   0.06822   0.06328  -0.52020
   D28        1.43941   0.00138   0.00457   0.09960   0.11111   1.55052
   D29        0.03658   0.00272   0.08220  -0.01029   0.07631   0.11289
   D30       -1.77296   0.00098   0.07518  -0.00197   0.07358  -1.69937
   D31        2.81568   0.00064   0.11555  -0.02645   0.09306   2.90874
   D32        1.00324  -0.00014   0.09479   0.09260   0.18575   1.18900
   D33       -2.16297   0.00374   0.08787   0.01807   0.10845  -2.05451
   D34        2.31069   0.00200   0.08085   0.02640   0.10572   2.41641
   D35        0.61614   0.00166   0.12122   0.00192   0.12520   0.74134
   D36       -1.19630   0.00088   0.10046   0.12097   0.21790  -0.97840
   D37        2.08161   0.00349   0.07525   0.01484   0.09571   2.17733
   D38        0.27208   0.00175   0.06823   0.02317   0.09298   0.36507
   D39       -1.42247   0.00141   0.10861  -0.00132   0.11246  -1.31001
   D40        3.04828   0.00063   0.08785   0.11773   0.20516  -3.02975
   D41        0.16180  -0.00087   0.00285   0.00294   0.00536   0.16716
   D42        1.78462  -0.00054   0.00567   0.08076   0.08409   1.86871
   D43       -1.71771   0.00003  -0.03348   0.06647   0.03078  -1.68693
   D44       -2.79011  -0.00055   0.00708   0.10093   0.09877  -2.69134
   D45       -2.50684   0.00074   0.05071   0.10448   0.16466  -2.34217
   D46        1.70492   0.00093   0.04655   0.11236   0.16330   1.86821
   D47       -0.31682   0.00040   0.04585   0.07028   0.12533  -0.19148
   D48       -0.69272  -0.00046   0.09427   0.04138   0.14154  -0.55119
   D49       -2.76415  -0.00027   0.09011   0.04926   0.14017  -2.62398
   D50        1.49730  -0.00079   0.08942   0.00719   0.10221   1.59951
   D51        2.09764   0.00025   0.05833   0.02723   0.09241   2.19005
   D52        0.02622   0.00044   0.05417   0.03511   0.09104   0.11725
   D53       -1.99552  -0.00008   0.05348  -0.00697   0.05308  -1.94244
   D54        0.40711  -0.00004   0.04885  -0.00319   0.06844   0.47555
   D55       -1.66432   0.00015   0.04469   0.00469   0.06707  -1.59725
   D56        2.59713  -0.00038   0.04400  -0.03739   0.02911   2.62624
   D57        1.76954   0.00084   0.00322  -0.11046  -0.11837   1.65117
   D58        2.72445  -0.00188   0.01671  -0.00995  -0.01403   2.71042
   D59       -1.73967  -0.00028   0.02289  -0.01444  -0.00364  -1.74331
   D60       -0.08833  -0.00002  -0.01763  -0.00847  -0.04402  -0.13235
   D61       -0.00966   0.00037  -0.06796   0.05528  -0.06021  -0.06987
   D62        0.93628  -0.01035  -0.25061  -0.54107  -0.62554   0.31074
   D63       -2.69745   0.00410   0.09712   0.06905   0.13845  -2.55900
   D64        1.79963   0.00240   0.17894  -0.03746   0.10355   1.90318
   D65       -2.99819  -0.00229  -0.09716   0.00494  -0.11510  -3.11329
   D66       -2.05224  -0.01301  -0.27981  -0.59140  -0.68044  -2.73268
   D67        0.59721   0.00143   0.06792   0.01872   0.08356   0.68076
   D68       -1.18890  -0.00026   0.14974  -0.08779   0.04865  -1.14025
   D69       -2.97681  -0.00135  -0.00053  -0.03721  -0.02553  -3.00235
   D70        0.00730   0.00119   0.02932   0.00914   0.02626   0.03356
   D71       -0.27194  -0.00109  -0.02210   0.01782   0.00788  -0.26406
   D72        3.03239  -0.00388  -0.05336  -0.03445  -0.05001   2.98238
   D73       -1.59541   0.00084   0.27773  -0.18580   0.13611  -1.45930
   D74        0.61690   0.00157   0.13489  -0.14620   0.02988   0.64679
   D75        1.07135  -0.00358   0.10153  -0.21529  -0.11016   0.96119
   D76       -2.99952  -0.00285  -0.04131  -0.17570  -0.21638   3.06728
   D77        2.90790   0.00035   0.04963  -0.08906  -0.02218   2.88573
   D78       -1.16297   0.00109  -0.09322  -0.04946  -0.12840  -1.29137
   D79       -0.60160  -0.00081  -0.06878  -0.01774  -0.11354  -0.71514
   D80        1.39820  -0.00090  -0.07524  -0.02430  -0.15483   1.24337
   D81       -2.85096  -0.00056  -0.07447  -0.00665  -0.13875  -2.98971
   D82        2.85550   0.00381   0.05876   0.09591   0.20201   3.05751
   D83       -1.42788   0.00373   0.05231   0.08935   0.16072  -1.26717
   D84        0.60614   0.00407   0.05308   0.10700   0.17679   0.78293
   D85        2.38985   0.00097   0.05327   0.03195   0.18942   2.57927
   D86       -1.89354   0.00089   0.04681   0.02539   0.14813  -1.74540
   D87        0.14049   0.00122   0.04758   0.04304   0.16421   0.30470
   D88        1.06708  -0.00103  -0.03622   0.03262   0.03315   1.10023
   D89        3.06688  -0.00111  -0.04267   0.02606  -0.00814   3.05874
   D90       -1.18228  -0.00078  -0.04190   0.04371   0.00794  -1.17434
         Item               Value     Threshold  Converged?
 Maximum Force            0.013015     0.000450     NO 
 RMS     Force            0.003077     0.000300     NO 
 Maximum Displacement     0.812061     0.001800     NO 
 RMS     Displacement     0.189503     0.001200     NO 
 Predicted change in Energy=-4.561885D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 15:08:44 2021, MaxMem=  4294967296 cpu:        90.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.351473   -0.825804    0.841845
      2          6           0       -2.830647   -0.154082   -0.429491
      3          6           0       -3.894754   -0.825836   -1.256854
      4          1           0       -3.624761   -1.823576   -1.591671
      5          1           0       -4.075223   -0.199062   -2.122727
      6          1           0       -4.829297   -0.880910   -0.708269
      7          7           0       -1.659897    0.272564   -1.193416
      8          1           0       -3.269321    0.752166   -0.016067
      9          1           0       -1.482602   -0.325510   -1.988846
     10          1           0       -1.835376    1.202099   -1.543719
     11          8           0       -3.120310   -1.630272    1.508308
     12          1           0       -3.893399   -1.922322    1.019549
     13          8           0       -1.285513   -0.486451    1.332463
     14         29           0       -0.007959    0.327853    0.020443
     15         17           0        0.003339    2.719536    0.558254
     16          6           0        2.620191   -0.413257    0.616678
     17          6           0        2.539968   -0.477826   -0.874463
     18          6           0        3.757300   -0.679611   -1.718592
     19          1           0        4.274221    0.253922   -1.900769
     20          1           0        3.444298   -1.114896   -2.642914
     21          1           0        4.439224   -1.365495   -1.224764
     22          7           0        1.531068    0.485094   -1.309644
     23          1           0        1.982602   -1.414089   -0.992728
     24          1           0        1.833180    1.446251   -1.201067
     25          1           0        1.364803    0.350006   -2.296664
     26          8           0        3.769812   -0.616010    1.175417
     27          1           0        3.687118   -0.674725    2.134592
     28          8           0        1.560366   -0.274818    1.234815
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515623   0.000000
     3  C    2.605044   1.506023   0.000000
     4  H    2.922124   2.183687   1.086501   0.000000
     5  H    3.486087   2.101913   1.084043   1.767479   0.000000
     6  H    2.923269   2.144900   1.085056   1.766331   1.741905
     7  N    2.413913   1.461596   2.491002   2.900534   2.630560
     8  H    2.017039   1.088412   2.102572   3.040282   2.447923
     9  H    3.003006   2.068381   2.569945   2.644011   2.599153
    10  H    3.173273   2.017745   2.904453   3.515523   2.704702
    11  O    1.297094   2.453184   2.982114   3.146698   4.018039
    12  H    1.900385   2.521077   2.526716   2.626859   3.588395
    13  O    1.221531   2.366937   3.691597   3.976247   4.450102
    14  Cu   2.738190   2.898667   4.250842   4.506530   4.627467
    15  Cl   4.265560   4.155094   5.573097   6.198803   5.686874
    16  C    4.993830   5.556373   6.791528   6.772387   7.237319
    17  C    5.195479   5.398733   6.455462   6.350537   6.737702
    18  C    6.625279   6.733424   7.667367   7.471250   7.857650
    19  H    7.251729   7.267068   8.265148   8.173461   8.364668
    20  H    6.768906   6.722896   7.474383   7.181847   7.592927
    21  H    7.118687   7.412894   8.351494   8.085314   8.640758
    22  N    4.628336   4.495306   5.582193   5.656154   5.706108
    23  H    4.742989   5.007216   5.912624   5.654107   6.280957
    24  H    5.181414   4.990760   6.162364   6.374438   6.202075
    25  H    5.004346   4.619766   5.488784   5.487916   5.470431
    26  O    6.133956   6.808463   8.043976   7.987158   8.520338
    27  H    6.177265   7.023308   8.307198   8.286644   8.865943
    28  O    3.969949   4.697392   6.022489   6.105179   6.560388
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.407486   0.000000
     8  H    2.362119   2.050954   0.000000
     9  H    3.626115   1.010859   2.871517   0.000000
    10  H    3.741719   1.008732   2.142979   1.629778   0.000000
    11  O    2.897481   3.612880   2.832302   4.076099   4.357551
    12  H    2.223915   3.834483   2.935108   4.172792   4.535174
    13  O    4.108356   2.663894   2.699667   3.331042   3.380233
    14  Cu   5.023686   2.050709   3.289051   2.576567   2.559367
    15  Cl   6.158057   3.438368   3.861437   4.238873   3.178330
    16  C    7.580834   4.697440   6.036964   4.861004   5.208528
    17  C    7.382152   4.278281   5.999797   4.176855   4.734309
    18  C    8.648174   5.525257   7.370344   5.258801   5.903341
    19  H    9.251159   5.976158   7.791366   5.786580   6.193036
    20  H    8.499998   5.484423   7.447075   5.032422   5.869553
    21  H    9.295540   6.315338   8.084992   6.060809   6.787110
    22  N    6.533136   3.200147   4.978796   3.193838   3.449903
    23  H    6.838652   4.019064   5.764479   3.766283   4.661006
    24  H    7.074399   3.684995   5.284080   3.841112   3.692604
    25  H    6.511914   3.220554   5.180537   2.942582   3.396194
    26  O    8.806992   5.990215   7.269177   6.138794   6.489788
    27  H    8.980740   6.368953   7.419798   6.621986   6.895678
    28  O    6.706021   4.070138   5.093651   4.433307   4.629535
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960127   0.000000
    13  O    2.169269   2.993444   0.000000
    14  Cu   3.966702   4.599797   2.004153   0.000000
    15  Cl   5.438807   6.078174   3.541030   2.451432   0.000000
    16  C    5.935443   6.698241   3.971426   2.794980   4.082367
    17  C    6.248559   6.860179   4.416436   2.818140   4.325539
    18  C    7.656250   8.220397   5.897135   4.268068   5.552517
    19  H    8.357697   8.942836   6.473993   4.693995   5.510579
    20  H    7.784108   8.240592   6.210449   4.592720   6.065521
    21  H    8.042782   8.647519   6.331250   4.918882   6.288378
    22  N    5.835320   6.375393   3.982180   2.040212   3.288728
    23  H    5.686970   6.231769   4.116746   2.832527   4.838376
    24  H    6.429835   7.005150   4.458740   2.476428   2.839857
    25  H    6.206091   6.618869   4.571039   2.693316   3.952064
    26  O    6.972326   7.775316   5.059423   4.061576   5.068833
    27  H    6.902636   7.762993   5.040428   4.373601   5.251292
    28  O    4.880654   5.701242   2.855407   2.073055   3.442124
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.494693   0.000000
    18  C    2.611024   1.495047   0.000000
    19  H    3.085204   2.143920   1.082534   0.000000
    20  H    3.434587   2.085927   1.068557   1.764431   0.000000
    21  H    2.757996   2.125520   1.085966   1.762588   1.750379
    22  N    2.388292   1.460985   2.545561   2.815627   2.828078
    23  H    1.999593   1.096008   2.053263   2.976293   2.224676
    24  H    2.716864   2.075642   2.913650   2.805336   3.351730
    25  H    3.262841   2.022121   2.668018   2.937802   2.567124
    26  O    1.294189   2.394497   2.894734   3.236375   3.864518
    27  H    1.873703   3.226319   3.853826   4.182250   4.803882
    28  O    1.234702   2.334500   3.703105   4.180486   4.392234
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.448079   0.000000
    23  H    2.468034   1.977679   0.000000
    24  H    3.833789   1.013352   2.871807   0.000000
    25  H    3.680214   1.010001   2.279025   1.619093   0.000000
    26  O    2.602058   3.521353   2.920942   3.694744   4.332736
    27  H    3.511139   4.225694   3.637605   4.366033   5.106785
    28  O    3.940422   2.655673   2.537356   2.995000   3.591657
                   26         27         28
    26  O    0.000000
    27  H    0.964522   0.000000
    28  O    2.236424   2.343629   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 6.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.452251    0.767688    0.730455
      2          6           0        2.845858    0.054459   -0.547627
      3          6           0        3.918765    0.651843   -1.419469
      4          1           0        3.697404    1.660299   -1.757848
      5          1           0        4.031187    0.005897   -2.282756
      6          1           0        4.873461    0.656571   -0.903833
      7          7           0        1.625811   -0.309286   -1.265566
      8          1           0        3.243703   -0.871968   -0.137634
      9          1           0        1.456997    0.289628   -2.062209
     10          1           0        1.733107   -1.251478   -1.609516
     11          8           0        3.290540    1.531671    1.359783
     12          1           0        4.062217    1.771288    0.841186
     13          8           0        1.385641    0.498506    1.261512
     14         29           0        0.016790   -0.251745    0.004531
     15         17           0       -0.118726   -2.632378    0.573512
     16          6           0       -2.540003    0.652698    0.680332
     17          6           0       -2.508031    0.695986   -0.813392
     18          6           0       -3.739774    0.961421   -1.618077
     19          1           0       -4.317605    0.058755   -1.770351
     20          1           0       -3.433685    1.366927   -2.558124
     21          1           0       -4.361870    1.692474   -1.110257
     22          7           0       -1.574261   -0.330624   -1.270145
     23          1           0       -1.900150    1.595652   -0.962774
     24          1           0       -1.929324   -1.270606   -1.138823
     25          1           0       -1.434685   -0.216606   -2.263936
     26          8           0       -3.655296    0.930387    1.275258
     27          1           0       -3.535894    0.994519    2.230210
     28          8           0       -1.469471    0.457495    1.263723
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.7871764      0.3084242      0.2942140
 Leave Link  202 at Tue Jul  6 15:08:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.2764123250 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.33D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.66%
 GePol: Cavity surface area                          =    299.457 Ang**2
 GePol: Cavity volume                                =    306.320 Ang**3
 Leave Link  301 at Tue Jul  6 15:08:45 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.53D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   382 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 15:08:47 2021, MaxMem=  4294967296 cpu:        32.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 15:08:47 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.976719   -0.214460    0.000057    0.005173 Ang= -24.77 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04340178662    
 Leave Link  401 at Tue Jul  6 15:14:29 2021, MaxMem=  4294967296 cpu:      4822.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2170.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.54D-15 for   1617    105.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2170.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.36D-13 for   1658   1595.
 E= -2747.42762738396    
 DIIS: error= 2.77D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.42762738396     IErMin= 1 ErrMin= 2.77D-02
 ErrMax= 2.77D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-01 BMatP= 9.38D-01
 IDIUse=3 WtCom= 7.23D-01 WtEn= 2.77D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.80D-02 MaxDP=1.62D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.03D-02    CP:  1.69D+00
 E= -2745.38293137675     Delta-E=        2.044696007219 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.91D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.42762738396     IErMin= 1 ErrMin= 2.77D-02
 ErrMax= 6.91D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.82D+01 BMatP= 9.38D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.953D+00 0.474D-01
 Coeff:      0.953D+00 0.474D-01
 Gap=     0.264 Goal=   None    Shift=    0.000
 Gap=     0.364 Goal=   None    Shift=    0.000
 RMSDP=1.42D-01 MaxDP=2.17D+01 DE= 2.04D+00 OVMax= 5.47D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.28D-02    CP:  8.69D-01  3.69D-02
 E= -2747.55055535312     Delta-E=       -2.167623976372 Rises=F Damp=F
 DIIS: error= 8.44D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.55055535312     IErMin= 3 ErrMin= 8.44D-03
 ErrMax= 8.44D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-01 BMatP= 9.38D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.164D-01 0.723D-01 0.911D+00
 Coeff:      0.164D-01 0.723D-01 0.911D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=6.20D-03 MaxDP=7.42D-01 DE=-2.17D+00 OVMax= 2.39D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.39D-03    CP:  9.14D-01  8.36D-02  8.43D-01
 E= -2747.56898384721     Delta-E=       -0.018428494096 Rises=F Damp=F
 DIIS: error= 1.35D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.56898384721     IErMin= 4 ErrMin= 1.35D-03
 ErrMax= 1.35D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-03 BMatP= 1.64D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-01 0.712D-02 0.164D+00 0.840D+00
 Coeff:     -0.118D-01 0.712D-02 0.164D+00 0.840D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=9.20D-04 MaxDP=7.38D-02 DE=-1.84D-02 OVMax= 1.10D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.30D-04    CP:  9.19D-01  8.23D-02  8.44D-01  9.87D-01
 E= -2747.56985505075     Delta-E=       -0.000871203532 Rises=F Damp=F
 DIIS: error= 4.84D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.56985505075     IErMin= 5 ErrMin= 4.84D-04
 ErrMax= 4.84D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.88D-03 BMatP= 5.87D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.518D-02-0.186D-02 0.377D-01 0.360D+00 0.609D+00
 Coeff:     -0.518D-02-0.186D-02 0.377D-01 0.360D+00 0.609D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.69D-04 MaxDP=4.65D-02 DE=-8.71D-04 OVMax= 3.55D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.70D-04    CP:  9.19D-01  7.93D-02  8.40D-01  9.98D-01  8.59D-01
 E= -2747.57023330527     Delta-E=       -0.000378254526 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57023330527     IErMin= 6 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.30D-04 BMatP= 1.88D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-02-0.150D-02 0.141D-01 0.614D-01 0.223D+00 0.705D+00
 Coeff:     -0.210D-02-0.150D-02 0.141D-01 0.614D-01 0.223D+00 0.705D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.17D-04 MaxDP=2.36D-02 DE=-3.78D-04 OVMax= 1.74D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  9.18D-01  7.79D-02  8.47D-01  9.83D-01  8.25D-01
                    CP:  9.57D-01
 E= -2747.57028186849     Delta-E=       -0.000048563214 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57028186849     IErMin= 7 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.38D-05 BMatP= 2.30D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-03-0.228D-03 0.389D-02-0.498D-01-0.417D-01 0.284D+00
 Coeff-Com:  0.804D+00
 Coeff:     -0.254D-03-0.228D-03 0.389D-02-0.498D-01-0.417D-01 0.284D+00
 Coeff:      0.804D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.65D-04 MaxDP=1.89D-02 DE=-4.86D-05 OVMax= 1.77D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.26D-05    CP:  9.16D-01  7.69D-02  8.49D-01  9.73D-01  7.93D-01
                    CP:  1.02D+00  1.07D+00
 E= -2747.57029840547     Delta-E=       -0.000016536979 Rises=F Damp=F
 DIIS: error= 9.27D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57029840547     IErMin= 8 ErrMin= 9.27D-05
 ErrMax= 9.27D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.05D-06 BMatP= 4.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-03 0.245D-04-0.125D-02-0.142D-01-0.314D-01-0.243D-01
 Coeff-Com:  0.204D+00 0.867D+00
 Coeff:      0.136D-03 0.245D-04-0.125D-02-0.142D-01-0.314D-01-0.243D-01
 Coeff:      0.204D+00 0.867D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.93D-05 MaxDP=4.43D-03 DE=-1.65D-05 OVMax= 1.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  9.16D-01  7.67D-02  8.49D-01  9.73D-01  7.91D-01
                    CP:  1.02D+00  1.16D+00  1.18D+00
 E= -2747.57030528002     Delta-E=       -0.000006874550 Rises=F Damp=F
 DIIS: error= 8.46D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57030528002     IErMin= 9 ErrMin= 8.46D-05
 ErrMax= 8.46D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-06 BMatP= 6.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.932D-04 0.510D-04-0.641D-03 0.483D-02-0.272D-02-0.644D-01
 Coeff-Com: -0.994D-01 0.288D+00 0.874D+00
 Coeff:      0.932D-04 0.510D-04-0.641D-03 0.483D-02-0.272D-02-0.644D-01
 Coeff:     -0.994D-01 0.288D+00 0.874D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=3.86D-03 DE=-6.87D-06 OVMax= 1.64D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  9.16D-01  7.65D-02  8.49D-01  9.72D-01  7.88D-01
                    CP:  1.03D+00  1.22D+00  1.31D+00  1.82D+00
 E= -2747.57031083043     Delta-E=       -0.000005550414 Rises=F Damp=F
 DIIS: error= 7.92D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57031083043     IErMin=10 ErrMin= 7.92D-05
 ErrMax= 7.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-06 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.754D-04-0.270D-04 0.156D-02 0.485D-02 0.152D-01 0.236D-01
 Coeff-Com: -0.105D+00-0.554D+00-0.207D+00 0.182D+01
 Coeff:     -0.754D-04-0.270D-04 0.156D-02 0.485D-02 0.152D-01 0.236D-01
 Coeff:     -0.105D+00-0.554D+00-0.207D+00 0.182D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.07D-05 MaxDP=6.73D-03 DE=-5.55D-06 OVMax= 3.41D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  9.16D-01  7.63D-02  8.49D-01  9.70D-01  7.85D-01
                    CP:  1.04D+00  1.32D+00  1.57D+00  3.00D+00  2.76D+00
 E= -2747.57032037278     Delta-E=       -0.000009542354 Rises=F Damp=F
 DIIS: error= 6.50D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57032037278     IErMin=11 ErrMin= 6.50D-05
 ErrMax= 6.50D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-06 BMatP= 2.41D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-04-0.620D-04 0.124D-04-0.311D-02 0.761D-02 0.620D-01
 Coeff-Com:  0.894D-01-0.306D+00-0.820D+00 0.192D+00 0.178D+01
 Coeff:     -0.866D-04-0.620D-04 0.124D-04-0.311D-02 0.761D-02 0.620D-01
 Coeff:      0.894D-01-0.306D+00-0.820D+00 0.192D+00 0.178D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.84D-05 MaxDP=9.45D-03 DE=-9.54D-06 OVMax= 4.71D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.91D-05    CP:  9.16D-01  7.61D-02  8.49D-01  9.69D-01  7.88D-01
                    CP:  1.04D+00  1.45D+00  1.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.57033005792     Delta-E=       -0.000009685135 Rises=F Damp=F
 DIIS: error= 4.41D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57033005792     IErMin=12 ErrMin= 4.41D-05
 ErrMax= 4.41D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.80D-07 BMatP= 1.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.503D-05-0.238D-02-0.444D-02-0.712D-02 0.876D-02
 Coeff-Com:  0.154D+00 0.408D+00-0.171D+00-0.164D+01 0.693D+00 0.157D+01
 Coeff:      0.130D-04-0.503D-05-0.238D-02-0.444D-02-0.712D-02 0.876D-02
 Coeff:      0.154D+00 0.408D+00-0.171D+00-0.164D+01 0.693D+00 0.157D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=9.30D-05 MaxDP=1.09D-02 DE=-9.69D-06 OVMax= 5.40D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.08D-05    CP:  9.16D-01  7.59D-02  8.48D-01  9.69D-01  7.97D-01
                    CP:  1.05D+00  1.61D+00  2.05D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00
 E= -2747.57033594297     Delta-E=       -0.000005885051 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57033594297     IErMin=13 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-07 BMatP= 8.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-04 0.131D-04-0.979D-03-0.705D-03-0.412D-02-0.118D-01
 Coeff-Com:  0.273D-01 0.205D+00 0.137D+00-0.559D+00-0.249D+00 0.501D+00
 Coeff-Com:  0.956D+00
 Coeff:      0.334D-04 0.131D-04-0.979D-03-0.705D-03-0.412D-02-0.118D-01
 Coeff:      0.273D-01 0.205D+00 0.137D+00-0.559D+00-0.249D+00 0.501D+00
 Coeff:      0.956D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.14D-05 MaxDP=3.72D-03 DE=-5.89D-06 OVMax= 1.83D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.35D-06    CP:  9.16D-01  7.59D-02  8.48D-01  9.70D-01  8.02D-01
                    CP:  1.06D+00  1.67D+00  2.18D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00
 E= -2747.57033663849     Delta-E=       -0.000000695523 Rises=F Damp=F
 DIIS: error= 9.76D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57033663849     IErMin=14 ErrMin= 9.76D-06
 ErrMax= 9.76D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-08 BMatP= 1.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.816D-05 0.163D-05 0.199D-03 0.727D-03 0.597D-03-0.355D-02
 Coeff-Com: -0.241D-01-0.352D-01 0.571D-01 0.210D+00-0.210D+00-0.199D+00
 Coeff-Com:  0.282D+00 0.921D+00
 Coeff:      0.816D-05 0.163D-05 0.199D-03 0.727D-03 0.597D-03-0.355D-02
 Coeff:     -0.241D-01-0.352D-01 0.571D-01 0.210D+00-0.210D+00-0.199D+00
 Coeff:      0.282D+00 0.921D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.04D-03 DE=-6.96D-07 OVMax= 4.93D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.43D-06    CP:  9.16D-01  7.59D-02  8.48D-01  9.70D-01  8.04D-01
                    CP:  1.07D+00  1.70D+00  2.23D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.44D+00  2.08D+00
 E= -2747.57033674484     Delta-E=       -0.000000106346 Rises=F Damp=F
 DIIS: error= 7.24D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57033674484     IErMin=15 ErrMin= 7.24D-06
 ErrMax= 7.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-08 BMatP= 5.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.618D-05-0.328D-05 0.305D-03 0.318D-03 0.120D-02 0.213D-02
 Coeff-Com: -0.122D-01-0.591D-01-0.283D-01 0.189D+00 0.268D-01-0.174D+00
 Coeff-Com: -0.191D+00 0.200D+00 0.104D+01
 Coeff:     -0.618D-05-0.328D-05 0.305D-03 0.318D-03 0.120D-02 0.213D-02
 Coeff:     -0.122D-01-0.591D-01-0.283D-01 0.189D+00 0.268D-01-0.174D+00
 Coeff:     -0.191D+00 0.200D+00 0.104D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=6.82D-04 DE=-1.06D-07 OVMax= 1.89D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  9.16D-01  7.59D-02  8.48D-01  9.71D-01  8.05D-01
                    CP:  1.07D+00  1.72D+00  2.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00  2.63D+00  1.26D+00
 E= -2747.57033679932     Delta-E=       -0.000000054477 Rises=F Damp=F
 DIIS: error= 6.24D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57033679932     IErMin=16 ErrMin= 6.24D-06
 ErrMax= 6.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.76D-08 BMatP= 2.45D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.465D-05-0.160D-05 0.248D-04-0.248D-03 0.824D-04 0.176D-02
 Coeff-Com:  0.536D-02-0.286D-02-0.294D-01-0.233D-01 0.802D-01 0.241D-01
 Coeff-Com: -0.137D+00-0.274D+00 0.244D+00 0.111D+01
 Coeff:     -0.465D-05-0.160D-05 0.248D-04-0.248D-03 0.824D-04 0.176D-02
 Coeff:      0.536D-02-0.286D-02-0.294D-01-0.233D-01 0.802D-01 0.241D-01
 Coeff:     -0.137D+00-0.274D+00 0.244D+00 0.111D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.03D-06 MaxDP=4.23D-04 DE=-5.45D-08 OVMax= 1.20D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  9.16D-01  7.59D-02  8.48D-01  9.71D-01  8.05D-01
                    CP:  1.07D+00  1.72D+00  2.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.49D+00  2.87D+00  1.48D+00
                    CP:  1.58D+00
 E= -2747.57033684367     Delta-E=       -0.000000044357 Rises=F Damp=F
 DIIS: error= 5.24D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57033684367     IErMin=17 ErrMin= 5.24D-06
 ErrMax= 5.24D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-08 BMatP= 1.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-05 0.114D-05-0.400D-03-0.448D-03-0.133D-02-0.200D-02
 Coeff-Com:  0.192D-01 0.791D-01 0.218D-01-0.263D+00 0.637D-02 0.240D+00
 Coeff-Com:  0.178D+00-0.426D+00-0.124D+01 0.647D+00 0.174D+01
 Coeff:      0.421D-05 0.114D-05-0.400D-03-0.448D-03-0.133D-02-0.200D-02
 Coeff:      0.192D-01 0.791D-01 0.218D-01-0.263D+00 0.637D-02 0.240D+00
 Coeff:      0.178D+00-0.426D+00-0.124D+01 0.647D+00 0.174D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.98D-06 MaxDP=5.29D-04 DE=-4.44D-08 OVMax= 2.45D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  9.16D-01  7.59D-02  8.48D-01  9.71D-01  8.06D-01
                    CP:  1.08D+00  1.73D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.54D+00  3.00D+00  1.99D+00
                    CP:  2.70D+00  3.00D+00
 E= -2747.57033691733     Delta-E=       -0.000000073652 Rises=F Damp=F
 DIIS: error= 3.38D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57033691733     IErMin=18 ErrMin= 3.38D-06
 ErrMax= 3.38D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-09 BMatP= 1.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-05 0.643D-06-0.675D-04 0.246D-03-0.339D-04-0.143D-02
 Coeff-Com: -0.230D-02 0.789D-02 0.225D-01 0.272D-02-0.652D-01-0.167D-02
 Coeff-Com:  0.122D+00 0.186D+00-0.293D+00-0.922D+00 0.128D+00 0.182D+01
 Coeff:      0.335D-05 0.643D-06-0.675D-04 0.246D-03-0.339D-04-0.143D-02
 Coeff:     -0.230D-02 0.789D-02 0.225D-01 0.272D-02-0.652D-01-0.167D-02
 Coeff:      0.122D+00 0.186D+00-0.293D+00-0.922D+00 0.128D+00 0.182D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=5.63D-06 MaxDP=5.94D-04 DE=-7.37D-08 OVMax= 2.89D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  9.16D-01  7.59D-02  8.48D-01  9.71D-01  8.06D-01
                    CP:  1.08D+00  1.73D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.59D+00  3.00D+00  2.61D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00
 E= -2747.57033696260     Delta-E=       -0.000000045271 Rises=F Damp=F
 DIIS: error= 1.14D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57033696260     IErMin=19 ErrMin= 1.14D-06
 ErrMax= 1.14D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-09 BMatP= 5.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.917D-06-0.727D-06 0.121D-03 0.118D-03 0.371D-03 0.531D-03
 Coeff-Com: -0.605D-02-0.238D-01-0.722D-02 0.802D-01-0.326D-02-0.716D-01
 Coeff-Com: -0.521D-01 0.137D+00 0.402D+00-0.251D+00-0.560D+00 0.440D-01
 Coeff-Com:  0.131D+01
 Coeff:     -0.917D-06-0.727D-06 0.121D-03 0.118D-03 0.371D-03 0.531D-03
 Coeff:     -0.605D-02-0.238D-01-0.722D-02 0.802D-01-0.326D-02-0.716D-01
 Coeff:     -0.521D-01 0.137D+00 0.402D+00-0.251D+00-0.560D+00 0.440D-01
 Coeff:      0.131D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=3.73D-04 DE=-4.53D-08 OVMax= 1.14D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.67D-07    CP:  9.16D-01  7.58D-02  8.48D-01  9.71D-01  8.06D-01
                    CP:  1.08D+00  1.73D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  3.00D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  2.95D+00  1.49D+00
 E= -2747.57033696820     Delta-E=       -0.000000005603 Rises=F Damp=F
 DIIS: error= 2.94D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57033696820     IErMin=20 ErrMin= 2.94D-07
 ErrMax= 2.94D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.631D-06-0.545D-07 0.483D-04-0.285D-04 0.961D-04 0.443D-03
 Coeff-Com: -0.131D-02-0.825D-02-0.623D-02 0.227D-01 0.100D-01-0.200D-01
 Coeff-Com: -0.341D-01 0.102D-01 0.174D+00 0.733D-01-0.200D+00-0.299D+00
 Coeff-Com:  0.469D+00 0.810D+00
 Coeff:     -0.631D-06-0.545D-07 0.483D-04-0.285D-04 0.961D-04 0.443D-03
 Coeff:     -0.131D-02-0.825D-02-0.623D-02 0.227D-01 0.100D-01-0.200D-01
 Coeff:     -0.341D-01 0.102D-01 0.174D+00 0.733D-01-0.200D+00-0.299D+00
 Coeff:      0.469D+00 0.810D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.70D-07 MaxDP=5.52D-05 DE=-5.60D-09 OVMax= 2.02D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57033696862     Delta-E=       -0.000000000425 Rises=F Damp=F
 DIIS: error= 1.48D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57033696862     IErMin=20 ErrMin= 1.48D-07
 ErrMax= 1.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.75D-11 BMatP= 2.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-06-0.195D-04-0.236D-04-0.471D-04-0.271D-04 0.101D-02
 Coeff-Com:  0.360D-02 0.475D-03-0.128D-01 0.244D-02 0.112D-01 0.492D-02
 Coeff-Com: -0.293D-01-0.554D-01 0.754D-01 0.894D-01-0.820D-01-0.209D+00
 Coeff-Com:  0.188D+00 0.101D+01
 Coeff:      0.105D-06-0.195D-04-0.236D-04-0.471D-04-0.271D-04 0.101D-02
 Coeff:      0.360D-02 0.475D-03-0.128D-01 0.244D-02 0.112D-01 0.492D-02
 Coeff:     -0.293D-01-0.554D-01 0.754D-01 0.894D-01-0.820D-01-0.209D+00
 Coeff:      0.188D+00 0.101D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=3.16D-05 DE=-4.25D-10 OVMax= 7.17D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  1.00D+00
 E= -2747.57033696862     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57033696862     IErMin=20 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-11 BMatP= 5.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.799D-05 0.457D-05-0.192D-04-0.629D-04 0.263D-03 0.158D-02
 Coeff-Com:  0.102D-02-0.439D-02-0.139D-02 0.385D-02 0.545D-02-0.411D-02
 Coeff-Com: -0.332D-01-0.798D-02 0.440D-01 0.483D-01-0.111D+00-0.140D+00
 Coeff-Com:  0.111D+00 0.109D+01
 Coeff:     -0.799D-05 0.457D-05-0.192D-04-0.629D-04 0.263D-03 0.158D-02
 Coeff:      0.102D-02-0.439D-02-0.139D-02 0.385D-02 0.545D-02-0.411D-02
 Coeff:     -0.332D-01-0.798D-02 0.440D-01 0.483D-01-0.111D+00-0.140D+00
 Coeff:      0.111D+00 0.109D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=2.07D-05 DE= 0.00D+00 OVMax= 3.33D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.33D-07    CP:  1.00D+00  1.06D+00
 E= -2747.57033696861     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 1.19D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57033696862     IErMin=20 ErrMin= 1.19D-07
 ErrMax= 1.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-11 BMatP= 1.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.251D-05-0.634D-05-0.308D-04-0.631D-04 0.590D-04 0.295D-03
 Coeff-Com:  0.303D-03-0.824D-03-0.342D-03 0.828D-03 0.437D-02 0.178D-02
 Coeff-Com: -0.185D-01-0.810D-02 0.312D-01 0.282D-01-0.731D-01-0.264D+00
 Coeff-Com:  0.878D-01 0.121D+01
 Coeff:      0.251D-05-0.634D-05-0.308D-04-0.631D-04 0.590D-04 0.295D-03
 Coeff:      0.303D-03-0.824D-03-0.342D-03 0.828D-03 0.437D-02 0.178D-02
 Coeff:     -0.185D-01-0.810D-02 0.312D-01 0.282D-01-0.731D-01-0.264D+00
 Coeff:      0.878D-01 0.121D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.35D-08 MaxDP=1.52D-05 DE= 1.91D-11 OVMax= 2.71D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.83D-08    CP:  1.00D+00  1.23D+00  1.32D+00
 E= -2747.57033696858     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 9.84D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57033696862     IErMin=20 ErrMin= 9.84D-08
 ErrMax= 9.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.284D-05-0.144D-04-0.483D-04-0.102D-03-0.931D-04 0.703D-04
 Coeff-Com:  0.354D-03-0.108D-04-0.937D-03 0.620D-03 0.871D-02 0.250D-02
 Coeff-Com: -0.143D-01-0.163D-01 0.486D-01 0.584D-01-0.909D-01-0.605D+00
 Coeff-Com:  0.249D+00 0.136D+01
 Coeff:      0.284D-05-0.144D-04-0.483D-04-0.102D-03-0.931D-04 0.703D-04
 Coeff:      0.354D-03-0.108D-04-0.937D-03 0.620D-03 0.871D-02 0.250D-02
 Coeff:     -0.143D-01-0.163D-01 0.486D-01 0.584D-01-0.909D-01-0.605D+00
 Coeff:      0.249D+00 0.136D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.96D-08 MaxDP=1.20D-05 DE= 2.36D-11 OVMax= 3.05D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  1.00D+00  1.39D+00  1.30D+00  2.13D+00
 E= -2747.57033696870     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 7.33D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57033696870     IErMin=20 ErrMin= 7.33D-08
 ErrMax= 7.33D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.53D-12 BMatP= 6.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-06 0.230D-04 0.708D-04 0.314D-05-0.222D-03 0.198D-03
 Coeff-Com:  0.162D-03-0.552D-03-0.213D-02 0.649D-03 0.102D-01 0.277D-02
 Coeff-Com: -0.206D-01-0.927D-02 0.539D-01 0.147D+00-0.152D+00-0.726D+00
 Coeff-Com:  0.225D+00 0.147D+01
 Coeff:      0.607D-06 0.230D-04 0.708D-04 0.314D-05-0.222D-03 0.198D-03
 Coeff:      0.162D-03-0.552D-03-0.213D-02 0.649D-03 0.102D-01 0.277D-02
 Coeff:     -0.206D-01-0.927D-02 0.539D-01 0.147D+00-0.152D+00-0.726D+00
 Coeff:      0.225D+00 0.147D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.23D-08 MaxDP=9.53D-06 DE=-1.20D-10 OVMax= 3.39D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.78D-08    CP:  1.00D+00  1.35D+00  1.41D+00  2.93D+00  3.00D+00
 E= -2747.57033696875     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.61D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57033696875     IErMin=20 ErrMin= 4.61D-08
 ErrMax= 4.61D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-12 BMatP= 3.53D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-05 0.735D-04 0.479D-04-0.248D-03-0.453D-04 0.309D-03
 Coeff-Com:  0.400D-03-0.116D-02-0.490D-02 0.597D-03 0.949D-02 0.441D-02
 Coeff-Com: -0.295D-01-0.206D-01 0.792D-01 0.307D+00-0.250D+00-0.744D+00
 Coeff-Com:  0.211D+00 0.144D+01
 Coeff:      0.859D-05 0.735D-04 0.479D-04-0.248D-03-0.453D-04 0.309D-03
 Coeff:      0.400D-03-0.116D-02-0.490D-02 0.597D-03 0.949D-02 0.441D-02
 Coeff:     -0.295D-01-0.206D-01 0.792D-01 0.307D+00-0.250D+00-0.744D+00
 Coeff:      0.211D+00 0.144D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=6.47D-08 MaxDP=6.69D-06 DE=-5.09D-11 OVMax= 2.88D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.32D-08    CP:  1.00D+00  1.29D+00  1.40D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -2747.57033696872     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57033696875     IErMin=20 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.51D-13 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04 0.843D-04 0.122D-03-0.379D-03-0.150D-03 0.721D-03
 Coeff-Com:  0.167D-02-0.218D-02-0.878D-02 0.155D-02 0.180D-01-0.454D-02
 Coeff-Com: -0.463D-01-0.713D-01 0.219D+00 0.374D+00-0.402D+00-0.807D+00
 Coeff-Com:  0.388D+00 0.134D+01
 Coeff:      0.192D-04 0.843D-04 0.122D-03-0.379D-03-0.150D-03 0.721D-03
 Coeff:      0.167D-02-0.218D-02-0.878D-02 0.155D-02 0.180D-01-0.454D-02
 Coeff:     -0.463D-01-0.713D-01 0.219D+00 0.374D+00-0.402D+00-0.807D+00
 Coeff:      0.388D+00 0.134D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=4.79D-08 MaxDP=5.41D-06 DE= 2.91D-11 OVMax= 2.07D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  1.00D+00  1.31D+00  1.37D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.73D+00
 E= -2747.57033696872     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 7.14D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57033696875     IErMin=20 ErrMin= 7.14D-09
 ErrMax= 7.14D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-13 BMatP= 6.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.328D-04 0.701D-05 0.117D-03-0.685D-04-0.298D-03 0.520D-04
 Coeff-Com:  0.173D-02 0.385D-03-0.281D-02-0.184D-02 0.942D-02 0.297D-02
 Coeff-Com: -0.322D-01-0.697D-01 0.137D+00 0.156D+00-0.216D+00-0.302D+00
 Coeff-Com:  0.240D+00 0.108D+01
 Coeff:     -0.328D-04 0.701D-05 0.117D-03-0.685D-04-0.298D-03 0.520D-04
 Coeff:      0.173D-02 0.385D-03-0.281D-02-0.184D-02 0.942D-02 0.297D-02
 Coeff:     -0.322D-01-0.697D-01 0.137D+00 0.156D+00-0.216D+00-0.302D+00
 Coeff:      0.240D+00 0.108D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.82D-08 MaxDP=3.51D-06 DE= 3.64D-12 OVMax= 6.93D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.23D-09    CP:  1.00D+00  1.34D+00  1.42D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.82D+00  1.69D+00
 E= -2747.57033696876     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.29D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57033696876     IErMin=20 ErrMin= 3.29D-09
 ErrMax= 3.29D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-04 0.308D-04 0.375D-04-0.323D-04-0.882D-04 0.491D-03
 Coeff-Com:  0.104D-02-0.990D-03-0.270D-02 0.375D-02 0.805D-02 0.868D-03
 Coeff-Com: -0.631D-01-0.169D-01 0.137D+00 0.716D-01-0.219D+00-0.166D+00
 Coeff-Com:  0.502D+00 0.744D+00
 Coeff:     -0.393D-04 0.308D-04 0.375D-04-0.323D-04-0.882D-04 0.491D-03
 Coeff:      0.104D-02-0.990D-03-0.270D-02 0.375D-02 0.805D-02 0.868D-03
 Coeff:     -0.631D-01-0.169D-01 0.137D+00 0.716D-01-0.219D+00-0.166D+00
 Coeff:      0.502D+00 0.744D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=7.20D-09 MaxDP=1.15D-06 DE=-3.55D-11 OVMax= 1.53D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.13D-09    CP:  1.00D+00  1.35D+00  1.46D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.84D+00  1.92D+00  1.08D+00
 E= -2747.57033696877     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 9.90D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57033696877     IErMin=20 ErrMin= 9.90D-10
 ErrMax= 9.90D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.41D-15 BMatP= 4.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04 0.224D-04 0.433D-04-0.378D-04-0.315D-03 0.654D-04
 Coeff-Com:  0.446D-03 0.118D-03-0.133D-02 0.402D-03 0.558D-02 0.124D-02
 Coeff-Com: -0.242D-01-0.149D-02 0.446D-01 0.655D-02-0.544D-01-0.910D-01
 Coeff-Com:  0.113D+00 0.100D+01
 Coeff:     -0.155D-04 0.224D-04 0.433D-04-0.378D-04-0.315D-03 0.654D-04
 Coeff:      0.446D-03 0.118D-03-0.133D-02 0.402D-03 0.558D-02 0.124D-02
 Coeff:     -0.242D-01-0.149D-02 0.446D-01 0.655D-02-0.544D-01-0.910D-01
 Coeff:      0.113D+00 0.100D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=3.73D-09 MaxDP=7.13D-07 DE=-1.00D-11 OVMax= 4.36D-08

 Error on total polarization charges =  0.01537
 SCF Done:  E(UBHandHLYP) =  -2747.57033697     A.U. after   30 cycles
            NFock= 30  Conv=0.37D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739258869394D+03 PE=-9.631346596968D+03 EE= 2.582240978280D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 15:42:08 2021, MaxMem=  4294967296 cpu:     23403.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15598112D+03


 **** Warning!!: The largest beta MO coefficient is  0.15520592D+03

 Leave Link  801 at Tue Jul  6 15:42:08 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 15:42:32 2021, MaxMem=  4294967296 cpu:       333.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 15:42:33 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 15:48:05 2021, MaxMem=  4294967296 cpu:      4610.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 1.80D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.08D+01 6.01D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.58D-01 7.61D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.03D-03 4.26D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-05 5.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.21D-07 4.48D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.61D-09 2.84D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.72D-11 2.08D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-15 3.17D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.39D-15 3.26D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 16:30:44 2021, MaxMem=  4294967296 cpu:     36100.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Tue Jul  6 16:31:40 2021, MaxMem=  4294967296 cpu:       782.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 16:31:40 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 16:35:39 2021, MaxMem=  4294967296 cpu:      3373.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.20058261D+00 4.20119700D+00-4.11429568D+00
 Polarizability= 1.77707542D+02 1.57618904D+00 1.43157559D+02
                -1.99054682D+00 7.61101500D-01 1.46536414D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.003136759    0.005747749    0.000474943
      2        6          -0.000936398    0.003064091    0.004746221
      3        6          -0.004620396   -0.005130483   -0.001141041
      4        1           0.002035682    0.000986832   -0.000448136
      5        1          -0.001559049   -0.001526894   -0.001096417
      6        1          -0.001066627   -0.001028281   -0.000145184
      7        7           0.007086154    0.001542738    0.001339146
      8        1          -0.000689060    0.001792219    0.000069396
      9        1          -0.003399601   -0.000813587    0.000215127
     10        1           0.003670285   -0.000001160   -0.003305322
     11        8          -0.000234532   -0.003806408   -0.000652797
     12        1          -0.001221241    0.001659609    0.000562146
     13        8           0.004066997   -0.005699059   -0.002218104
     14       29           0.000694528    0.005059042    0.003817585
     15       17          -0.000768113   -0.000337143    0.000882450
     16        6          -0.016894666    0.000331180    0.005493399
     17        6          -0.018769511   -0.028067089   -0.005385721
     18        6           0.014132487    0.014425846    0.010052506
     19        1           0.003204523    0.001158889   -0.001994870
     20        1          -0.000062976   -0.002671450   -0.011415099
     21        1          -0.000770372    0.000291547   -0.001254752
     22        7           0.002160820    0.011811838   -0.000514834
     23        1           0.005478978   -0.003144237    0.005053563
     24        1           0.002965420   -0.000340207   -0.002079785
     25        1          -0.004446493    0.000168178    0.000869044
     26        8          -0.002351340   -0.000527283    0.000014185
     27        1          -0.000024560    0.000915798    0.000142156
     28        8           0.015455821    0.004137724   -0.002079804
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.028067089 RMS     0.005984449
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 16:35:39 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.013580212 RMS     0.002606711
 Search for a local minimum.
 Step number   7 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26067D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.94D-02 DEPred=-4.56D-02 R= 8.65D-01
 TightC=F SS=  1.41D+00  RLast= 1.90D+00 DXNew= 2.4000D+00 5.6877D+00
 Trust test= 8.65D-01 RLast= 1.90D+00 DXMaxT set to 2.40D+00
 ITU=  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00079   0.00016   0.00184   0.00240   0.00267
     Eigenvalues ---    0.00299   0.00379   0.00425   0.00859   0.01086
     Eigenvalues ---    0.01207   0.01285   0.01543   0.01707   0.01733
     Eigenvalues ---    0.02082   0.02648   0.02839   0.02934   0.03411
     Eigenvalues ---    0.03587   0.03761   0.03878   0.04326   0.04589
     Eigenvalues ---    0.04743   0.04787   0.04918   0.05199   0.05262
     Eigenvalues ---    0.05511   0.05686   0.06084   0.06296   0.06636
     Eigenvalues ---    0.07538   0.07848   0.08594   0.08670   0.09512
     Eigenvalues ---    0.10875   0.12377   0.13469   0.13938   0.14364
     Eigenvalues ---    0.15847   0.16217   0.16952   0.16969   0.18371
     Eigenvalues ---    0.19471   0.21418   0.23973   0.25411   0.28519
     Eigenvalues ---    0.30347   0.32343   0.32781   0.33388   0.34495
     Eigenvalues ---    0.34795   0.35937   0.35948   0.36225   0.36644
     Eigenvalues ---    0.36744   0.36998   0.37715   0.46583   0.47395
     Eigenvalues ---    0.47787   0.48020   0.51119   0.52161   0.54999
     Eigenvalues ---    0.55822   0.74376   0.81978
 Eigenvalue     1 is  -7.93D-04 should be greater than     0.000000 Eigenvector:
                          D31       D35       D43       D44       D42
   1                    0.22042   0.21256  -0.21212  -0.21210  -0.20192
                          D57       D39       D25       D28       D23
   1                    0.19963   0.19931  -0.19807  -0.18600  -0.18424
 RFO step:  Lambda=-1.27749056D-02 EMin=-7.93466051D-04
 Quintic linear search produced a step of  0.16436.
 Iteration  1 RMS(Cart)=  0.19761443 RMS(Int)=  0.01880043
 Iteration  2 RMS(Cart)=  0.02967661 RMS(Int)=  0.00528761
 Iteration  3 RMS(Cart)=  0.00080380 RMS(Int)=  0.00525598
 Iteration  4 RMS(Cart)=  0.00001369 RMS(Int)=  0.00525597
 Iteration  5 RMS(Cart)=  0.00000045 RMS(Int)=  0.00525597
 ITry= 1 IFail=0 DXMaxC= 7.79D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86411  -0.00135   0.00505  -0.00688   0.00262   2.86673
    R2        2.45115   0.00214  -0.00047   0.00410   0.00363   2.45479
    R3        2.30836   0.00224  -0.00027  -0.00037   0.00163   2.30999
    R4        2.84597   0.00824  -0.00250   0.02324   0.02074   2.86671
    R5        2.76202   0.00689   0.00244   0.01240   0.01711   2.77912
    R6        2.05680   0.00179  -0.00654   0.00774   0.00120   2.05800
    R7        2.05319  -0.00025  -0.00019  -0.00149  -0.00167   2.05152
    R8        2.04854   0.00024   0.00052   0.00078   0.00129   2.04984
    R9        2.05046   0.00090   0.00044   0.00099   0.00143   2.05189
   R10        1.91025  -0.00027  -0.00036   0.00310   0.00274   1.91299
   R11        1.90623   0.00050  -0.00017   0.00164   0.00147   1.90769
   R12        3.87528   0.00045   0.00121  -0.01248  -0.01466   3.86062
   R13        1.81438   0.00018   0.00021   0.00011   0.00032   1.81470
   R14        3.78730   0.00050  -0.00149   0.01674   0.01230   3.79960
   R15        4.63253  -0.00013  -0.00625   0.04551   0.03925   4.67179
   R16        3.85544   0.00179   0.00202   0.01389   0.01441   3.86985
   R17        3.91751   0.00083   0.01560  -0.07308  -0.05855   3.85896
   R18        2.82456   0.00287  -0.00014   0.01867   0.01809   2.84265
   R19        2.44566  -0.00211  -0.00101   0.00136   0.00035   2.44601
   R20        2.33325  -0.01358   0.00306  -0.02165  -0.01802   2.31522
   R21        2.82523   0.00945  -0.00240   0.02922   0.02705   2.85228
   R22        3.94183   0.00485   0.02687   0.03188   0.05948   4.00131
   R23        2.76086   0.00737  -0.00344   0.01382   0.01395   2.77481
   R24        2.07115  -0.00065   0.00075  -0.01141  -0.01066   2.06050
   R25        2.04569   0.00286  -0.00034   0.00605   0.00571   2.05141
   R26        2.01928   0.00823  -0.01166   0.03784   0.02445   2.04373
   R27        2.05218  -0.00123   0.00141  -0.00361  -0.00220   2.04998
   R28        1.91496   0.00033  -0.00001   0.00023   0.00021   1.91517
   R29        1.90862  -0.00013   0.00024  -0.00068  -0.00044   1.90818
   R30        1.82268   0.00009   0.00004   0.00017   0.00021   1.82289
    A1        2.11586  -0.00138  -0.00027  -0.00233  -0.00286   2.11300
    A2        2.08251   0.00053   0.00002   0.00695   0.00635   2.08886
    A3        2.07508   0.00103  -0.00039   0.00270   0.00197   2.07705
    A4        2.07890  -0.00344  -0.02590  -0.01165  -0.04238   2.03652
    A5        1.89078  -0.00104  -0.00881  -0.00909  -0.02649   1.86429
    A6        1.74957   0.00110   0.03230   0.00713   0.04194   1.79151
    A7        1.99219   0.00295  -0.00897   0.01750  -0.00166   1.99053
    A8        1.87055   0.00111   0.02692   0.00456   0.03497   1.90553
    A9        1.85284  -0.00057   0.01354  -0.00961   0.00476   1.85760
   A10        1.98594  -0.00358   0.00006  -0.01967  -0.01955   1.96639
   A11        1.87396   0.00371   0.00102   0.02368   0.02466   1.89862
   A12        1.93205   0.00182  -0.00227   0.00979   0.00742   1.93947
   A13        1.90305  -0.00098   0.00181  -0.01258  -0.01065   1.89241
   A14        1.89992   0.00063   0.00087   0.00231   0.00319   1.90312
   A15        1.86481  -0.00154  -0.00152  -0.00282  -0.00456   1.86025
   A16        1.95958  -0.00147  -0.00262  -0.01788  -0.01783   1.94175
   A17        1.88720   0.00169  -0.00136   0.01300   0.01316   1.90036
   A18        1.92169  -0.00003   0.00249  -0.00668  -0.01104   1.91066
   A19        1.87805  -0.00076   0.00119  -0.01232  -0.01233   1.86572
   A20        1.91818   0.00090  -0.00527   0.02983   0.02589   1.94407
   A21        1.89742  -0.00031   0.00605  -0.00620   0.00251   1.89993
   A22        1.98708  -0.00018   0.00078  -0.00230  -0.00152   1.98556
   A23        1.98910   0.00106  -0.00066   0.01993   0.00941   1.99851
   A24        1.43342   0.00003  -0.00152  -0.00368  -0.00888   1.42453
   A25        1.73136   0.00076   0.01303  -0.06712  -0.05235   1.67901
   A26        1.79655  -0.00032  -0.00075   0.01350   0.01365   1.81020
   A27        2.81870  -0.00003  -0.01508   0.07769   0.06258   2.88128
   A28        1.82939   0.00036   0.00197  -0.03063  -0.02880   1.80059
   A29        2.79041  -0.00075   0.00323   0.02715   0.03186   2.82227
   A30        1.55144  -0.00045  -0.00241   0.00931   0.01742   1.56886
   A31        1.63520   0.00041  -0.00608   0.00800   0.00078   1.63597
   A32        1.72301  -0.00082   0.00289  -0.01954  -0.01836   1.70465
   A33        1.40364   0.00051   0.00041   0.01644   0.00736   1.41100
   A34        2.06191  -0.00140   0.00440  -0.01536  -0.01192   2.04999
   A35        2.04679   0.00587  -0.00801   0.04102   0.03374   2.08053
   A36        2.16991  -0.00433   0.00464  -0.02183  -0.01852   2.15139
   A37        2.12399   0.00105  -0.04967  -0.01392  -0.06349   2.06050
   A38        2.56022   0.00350  -0.04263   0.01284  -0.03735   2.52288
   A39        1.88152  -0.00411   0.00837  -0.03090  -0.03507   1.84646
   A40        1.74350  -0.00200   0.02141   0.00671   0.03905   1.78255
   A41        2.07494  -0.00085   0.01953  -0.03788  -0.03325   2.04169
   A42        1.81095   0.00195   0.01924   0.04276   0.06611   1.87706
   A43        1.82156   0.00026   0.03697  -0.00633   0.01068   1.83224
   A44        1.43850   0.00036   0.01906   0.04266   0.07430   1.51280
   A45        1.75148   0.00591  -0.00263   0.07711   0.07285   1.82433
   A46        1.94705   0.00537  -0.00157   0.01133   0.00314   1.95018
   A47        1.91749   0.00064  -0.00774   0.00649   0.00360   1.92109
   A48        1.92366   0.00126  -0.00103   0.00121  -0.01268   1.91098
   A49        1.89793  -0.00158  -0.00810   0.00638  -0.00202   1.89592
   A50        1.89654   0.00108  -0.00515  -0.01065  -0.00530   1.89124
   A51        1.85036  -0.00222  -0.00956   0.01934   0.02051   1.87087
   A52        1.80097   0.00021  -0.00348  -0.00033  -0.01059   1.79037
   A53        2.09742   0.00051   0.01140  -0.02809  -0.01677   2.08064
   A54        1.96855  -0.00019   0.00551  -0.03048  -0.02461   1.94394
   A55        1.89296   0.00199  -0.00495   0.02846   0.01673   1.90969
   A56        1.85527  -0.00041   0.00200   0.00544   0.00998   1.86525
   A57        1.94197  -0.00028   0.00079  -0.00445  -0.00366   1.93832
   A58        1.97002  -0.00058  -0.00293  -0.00345  -0.00014   1.96988
    D1       -0.47188   0.00001  -0.05712   0.06327   0.00911  -0.46277
    D2       -2.78736   0.00002   0.01839   0.05797   0.07435  -2.71301
    D3        1.55908   0.00052  -0.00764   0.06844   0.06056   1.61964
    D4        2.82086  -0.00146  -0.05146   0.00651  -0.04190   2.77895
    D5        0.50537  -0.00144   0.02405   0.00121   0.02334   0.52871
    D6       -1.43137  -0.00095  -0.00197   0.01168   0.00954  -1.42183
    D7        0.25683  -0.00248   0.00589  -0.11301  -0.10701   0.14982
    D8       -3.03527  -0.00106   0.00027  -0.05612  -0.05596  -3.09123
    D9       -0.42276   0.00151  -0.01509   0.15177   0.13734  -0.28543
   D10        2.86641   0.00028  -0.00956   0.09679   0.08781   2.95422
   D11       -1.01282   0.00020   0.08289  -0.02303   0.05736  -0.95546
   D12       -3.12038   0.00107   0.07987  -0.01142   0.06608  -3.05430
   D13        1.13332  -0.00020   0.08233  -0.02693   0.05286   1.18618
   D14        1.25790  -0.00180   0.00303  -0.03012  -0.02526   1.23264
   D15       -0.84965  -0.00093   0.00001  -0.01851  -0.01654  -0.86620
   D16       -2.87914  -0.00220   0.00247  -0.03401  -0.02976  -2.90890
   D17       -2.97899  -0.00007   0.03183  -0.02888   0.00355  -2.97545
   D18        1.19664   0.00081   0.02882  -0.01726   0.01226   1.20890
   D19       -0.83285  -0.00047   0.03127  -0.03277  -0.00095  -0.83380
   D20        1.82766   0.00001  -0.02729  -0.12754  -0.15463   1.67303
   D21       -2.38633  -0.00071  -0.02830  -0.14502  -0.17204  -2.55837
   D22       -0.31561  -0.00010  -0.02044  -0.14860  -0.16757  -0.48319
   D23       -0.53293   0.00324   0.04802  -0.11817  -0.07056  -0.60350
   D24        1.53627   0.00252   0.04701  -0.13566  -0.08797   1.44829
   D25       -2.67620   0.00313   0.05487  -0.13923  -0.08351  -2.75971
   D26       -2.58940   0.00059   0.01141  -0.12734  -0.11622  -2.70562
   D27       -0.52020  -0.00013   0.01040  -0.14482  -0.13363  -0.65383
   D28        1.55052   0.00048   0.01826  -0.14839  -0.12917   1.42135
   D29        0.11289   0.00067   0.01254   0.17676   0.18971   0.30260
   D30       -1.69937   0.00038   0.01209   0.20156   0.21388  -1.48549
   D31        2.90874  -0.00018   0.01529   0.20733   0.22407   3.13281
   D32        1.18900  -0.00082   0.03053   0.06019   0.08919   1.27818
   D33       -2.05451   0.00193   0.01783   0.18347   0.20226  -1.85225
   D34        2.41641   0.00164   0.01738   0.20826   0.22644   2.64285
   D35        0.74134   0.00108   0.02058   0.21404   0.23662   0.97796
   D36       -0.97840   0.00044   0.03581   0.06690   0.10174  -0.87666
   D37        2.17733   0.00252   0.01573   0.18494   0.20071   2.37804
   D38        0.36507   0.00222   0.01528   0.20974   0.22489   0.58996
   D39       -1.31001   0.00167   0.01848   0.21551   0.23508  -1.07493
   D40       -3.02975   0.00102   0.03372   0.06837   0.10019  -2.92956
   D41        0.16716  -0.00162   0.00088  -0.18487  -0.18533  -0.01817
   D42        1.86871  -0.00086   0.01382  -0.25237  -0.23835   1.63036
   D43       -1.68693  -0.00026   0.00506  -0.23243  -0.22561  -1.91254
   D44       -2.69134  -0.00182   0.01623  -0.27076  -0.25365  -2.94499
   D45       -2.34217   0.00047   0.02706  -0.13916  -0.10850  -2.45067
   D46        1.86821   0.00153   0.02684  -0.11297  -0.08453   1.78368
   D47       -0.19148   0.00159   0.02060  -0.10359  -0.07980  -0.27128
   D48       -0.55119  -0.00098   0.02326  -0.08887  -0.06532  -0.61651
   D49       -2.62398   0.00007   0.02304  -0.06268  -0.04136  -2.66534
   D50        1.59951   0.00014   0.01680  -0.05330  -0.03662   1.56288
   D51        2.19005  -0.00037   0.01519  -0.07333  -0.05602   2.13403
   D52        0.11725   0.00068   0.01496  -0.04714  -0.03206   0.08520
   D53       -1.94244   0.00075   0.00872  -0.03776  -0.02732  -1.96976
   D54        0.47555   0.00050   0.01125  -0.05288  -0.03759   0.43796
   D55       -1.59725   0.00156   0.01102  -0.02669  -0.01362  -1.61087
   D56        2.62624   0.00162   0.00478  -0.01731  -0.00889   2.61735
   D57        1.65117  -0.00027  -0.01946   0.18356   0.16520   1.81637
   D58        2.71042  -0.00169  -0.00231   0.07032   0.06596   2.77637
   D59       -1.74331  -0.00140  -0.00060   0.04036   0.03892  -1.70438
   D60       -0.13235  -0.00078  -0.00724   0.05415   0.04365  -0.08871
   D61       -0.06987  -0.00344  -0.00990  -0.11053  -0.12716  -0.19703
   D62        0.31074  -0.00034  -0.10281  -0.14906  -0.22630   0.08444
   D63       -2.55900   0.00256   0.02276   0.01991   0.03651  -2.52249
   D64        1.90318  -0.00200   0.01702  -0.05798  -0.04686   1.85631
   D65       -3.11329  -0.00465  -0.01892  -0.15018  -0.17289   2.99700
   D66       -2.73268  -0.00155  -0.11184  -0.18871  -0.27203  -3.00471
   D67        0.68076   0.00135   0.01373  -0.01973  -0.00922   0.67154
   D68       -1.14025  -0.00322   0.00800  -0.09763  -0.09259  -1.23284
   D69       -3.00235  -0.00178  -0.00420  -0.06215  -0.06429  -3.06664
   D70        0.03356   0.00017   0.00432  -0.01562  -0.01335   0.02020
   D71       -0.26406  -0.00139   0.00129  -0.04245  -0.04022  -0.30428
   D72        2.98238  -0.00292  -0.00822  -0.08552  -0.08941   2.89297
   D73       -1.45930   0.00157   0.02237   0.05884   0.08711  -1.37219
   D74        0.64679   0.00352   0.00491   0.07865   0.08907   0.73586
   D75        0.96119  -0.00608  -0.01811  -0.08158  -0.09709   0.86410
   D76        3.06728  -0.00413  -0.03556  -0.06177  -0.09513   2.97215
   D77        2.88573   0.00213  -0.00364   0.02491   0.02286   2.90859
   D78       -1.29137   0.00408  -0.02110   0.04472   0.02482  -1.26655
   D79       -0.71514   0.00154  -0.01866   0.07713   0.05478  -0.66035
   D80        1.24337   0.00043  -0.02545   0.07311   0.04176   1.28513
   D81       -2.98971   0.00110  -0.02281   0.08012   0.04999  -2.93972
   D82        3.05751   0.00646   0.03320   0.19289   0.22955  -2.99613
   D83       -1.26717   0.00536   0.02642   0.18887   0.21653  -1.05064
   D84        0.78293   0.00602   0.02906   0.19588   0.22476   1.00769
   D85        2.57927   0.00233   0.03113   0.16724   0.21289   2.79216
   D86       -1.74540   0.00123   0.02435   0.16321   0.19986  -1.54554
   D87        0.30470   0.00190   0.02699   0.17022   0.20809   0.51279
   D88        1.10023   0.00049   0.00545   0.10515   0.11378   1.21401
   D89        3.05874  -0.00061  -0.00134   0.10112   0.10076  -3.12369
   D90       -1.17434   0.00006   0.00130   0.10813   0.10899  -1.06536
         Item               Value     Threshold  Converged?
 Maximum Force            0.013580     0.000450     NO 
 RMS     Force            0.002607     0.000300     NO 
 Maximum Displacement     0.779052     0.001800     NO 
 RMS     Displacement     0.212349     0.001200     NO 
 Predicted change in Energy=-1.161944D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 16:35:45 2021, MaxMem=  4294967296 cpu:        74.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.428190   -0.881820    0.828520
      2          6           0       -2.861536   -0.106844   -0.401495
      3          6           0       -4.069395   -0.637392   -1.150417
      4          1           0       -3.958500   -1.677905   -1.439550
      5          1           0       -4.211474   -0.045339   -2.048148
      6          1           0       -4.974508   -0.528150   -0.560651
      7          7           0       -1.665116    0.065453   -1.239171
      8          1           0       -3.096339    0.875400    0.006044
      9          1           0       -1.611142   -0.649840   -1.953463
     10          1           0       -1.725576    0.952892   -1.716562
     11          8           0       -3.278883   -1.589125    1.509318
     12          1           0       -4.138353   -1.670846    1.088840
     13          8           0       -1.287108   -0.760214    1.249698
     14         29           0        0.000471    0.064151   -0.056184
     15         17           0       -0.077439    2.467666    0.517258
     16          6           0        2.629752   -0.497867    0.565467
     17          6           0        2.635426   -0.575331   -0.936793
     18          6           0        3.958233   -0.434742   -1.649942
     19          1           0        4.271206    0.602632   -1.715803
     20          1           0        3.856554   -0.844884   -2.645468
     21          1           0        4.725028   -0.995428   -1.126062
     22          7           0        1.540739    0.294156   -1.385962
     23          1           0        2.271588   -1.587559   -1.115445
     24          1           0        1.779481    1.273385   -1.280009
     25          1           0        1.370406    0.138761   -2.369052
     26          8           0        3.773748   -0.539878    1.169546
     27          1           0        3.659731   -0.551078    2.127352
     28          8           0        1.558155   -0.455314    1.157833
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517009   0.000000
     3  C    2.582536   1.517000   0.000000
     4  H    2.849516   2.179247   1.085616   0.000000
     5  H    3.486406   2.130160   1.084728   1.760585   0.000000
     6  H    2.922091   2.160435   1.085812   1.768240   1.740107
     7  N    2.398949   1.470648   2.506476   2.887742   2.674071
     8  H    2.052003   1.089047   2.138406   3.058174   2.512169
     9  H    2.908748   2.065656   2.586125   2.613640   2.671351
    10  H    3.215164   2.035398   2.888427   3.461759   2.699278
    11  O    1.299016   2.454087   2.933410   3.027471   3.988554
    12  H    1.901311   2.509475   2.467195   2.534788   3.533880
    13  O    1.222394   2.373216   3.676514   3.900069   4.465283
    14  Cu   2.752446   2.887830   4.272390   4.541135   4.660514
    15  Cl   4.103897   3.901718   5.325245   6.006454   5.476016
    16  C    5.079310   5.589468   6.916812   6.986962   7.337448
    17  C    5.371264   5.542799   6.708510   6.704349   6.956727
    18  C    6.865060   6.940849   8.045707   8.016506   8.188670
    19  H    7.318408   7.287439   8.451210   8.544309   8.513882
    20  H    7.181085   7.121296   8.068389   7.951304   8.129524
    21  H    7.416322   7.672713   8.801742   8.715945   9.034046
    22  N    4.694598   4.528796   5.691824   5.842390   5.800147
    23  H    5.134685   5.389917   6.411872   6.239167   6.728928
    24  H    5.176418   4.920961   6.154446   6.454455   6.182282
    25  H    5.069062   4.673429   5.628403   5.706267   5.594128
    26  O    6.220712   6.832472   8.179647   8.239547   8.623334
    27  H    6.233709   7.008519   8.395868   8.487047   8.924485
    28  O    4.022599   4.699639   6.085268   6.218891   6.613245
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.429989   0.000000
     8  H    2.412180   2.062759   0.000000
     9  H    3.642384   1.012310   2.893413   0.000000
    10  H    3.753022   1.009507   2.202810   1.624182   0.000000
    11  O    2.878469   3.591109   2.892583   3.956573   4.391004
    12  H    2.173874   3.814612   2.956621   4.084710   4.536053
    13  O    4.114381   2.649355   2.737741   3.221400   3.453358
    14  Cu   5.035447   2.042950   3.201911   2.589739   2.554595
    15  Cl   5.841069   3.372890   3.451146   4.263279   3.162412
    16  C    7.687251   4.692541   5.914976   4.934905   5.126524
    17  C    7.619370   4.358521   5.987211   4.367208   4.686347
    18  C    8.999397   5.660476   7.363814   5.581785   5.851124
    19  H    9.385961   5.979604   7.570990   6.018902   6.007003
    20  H    9.079342   5.770202   7.637580   5.514763   5.937596
    21  H    9.727232   6.478596   8.121296   6.399302   6.764239
    22  N    6.618592   3.217353   4.876271   3.338793   3.348439
    23  H    7.344117   4.271464   6.011535   4.081321   4.774155
    24  H    7.027046   3.650482   5.058256   3.955838   3.546649
    25  H    6.631216   3.239815   5.112293   3.111950   3.267057
    26  O    8.917718   5.979096   7.110193   6.225939   6.387531
    27  H    9.043006   6.329896   7.223522   6.666701   6.785214
    28  O    6.755307   4.050470   4.976117   4.445497   4.585639
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960296   0.000000
    13  O    2.172939   2.997453   0.000000
    14  Cu   3.992278   4.631539   2.010663   0.000000
    15  Cl   5.262222   5.826234   3.524057   2.472203   0.000000
    16  C    6.082242   6.888907   3.984820   2.759607   4.015668
    17  C    6.479992   7.154539   4.494574   2.850859   4.328248
    18  C    7.980562   8.636179   6.002287   4.295677   5.422856
    19  H    8.497591   9.151798   6.445650   4.613402   5.232172
    20  H    8.290393   8.862608   6.452655   4.732877   6.037560
    21  H    8.447503   9.160868   6.468798   4.958708   6.144689
    22  N    5.929430   6.499073   4.006883   2.047837   3.311327
    23  H    6.139798   6.778876   4.352324   3.001359   4.962711
    24  H    6.446810   7.021446   4.465301   2.474848   2.846863
    25  H    6.296287   6.751157   4.578852   2.689172   3.981311
    26  O    7.138345   7.992931   5.066284   4.013089   4.929750
    27  H    7.043001   7.946225   5.028442   4.305405   5.066720
    28  O    4.980563   5.825159   2.863027   2.042072   3.410178
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.504267   0.000000
    18  C    2.583967   1.509359   0.000000
    19  H    3.018222   2.161071   1.085557   0.000000
    20  H    3.454790   2.117401   1.081494   1.769609   0.000000
    21  H    2.738434   2.139799   1.084801   1.762822   1.756561
    22  N    2.370933   1.468367   2.538751   2.767563   2.871720
    23  H    2.034988   1.090367   2.111740   3.025862   2.324791
    24  H    2.695566   2.065960   2.793118   2.616968   3.265850
    25  H    3.256171   2.039992   2.746429   3.009410   2.687917
    26  O    1.294374   2.394514   2.827472   3.142933   3.828083
    27  H    1.871676   3.230909   3.790856   4.058915   4.785904
    28  O    1.225164   2.358468   3.693832   4.091171   4.460886
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.445326   0.000000
    23  H    2.523906   2.036707   0.000000
    24  H    3.721217   1.013466   2.907620   0.000000
    25  H    3.752985   1.009766   2.315996   1.625032   0.000000
    26  O    2.526316   3.494648   2.928362   3.642162   4.331082
    27  H    3.452102   4.189024   3.676543   4.298153   5.092596
    28  O    3.941698   2.651961   2.637946   2.996741   3.581492
                   26         27         28
    26  O    0.000000
    27  H    0.964634   0.000000
    28  O    2.217237   2.316411   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.75D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.517653    1.017471    0.071476
      2          6           0        2.849245   -0.402218   -0.347863
      3          6           0        4.046638   -0.580452   -1.262067
      4          1           0        3.978174    0.021068   -2.163205
      5          1           0        4.113482   -1.623955   -1.550628
      6          1           0        4.971773   -0.341677   -0.746219
      7          7           0        1.606534   -0.994157   -0.865632
      8          1           0        3.050103   -0.891294    0.604232
      9          1           0        1.556974   -0.919813   -1.873990
     10          1           0        1.596211   -1.978786   -0.643136
     11          8           0        3.436811    1.934119    0.119939
     12          1           0        4.278302    1.658360   -0.251570
     13          8           0        1.393169    1.283966    0.469926
     14         29           0        0.002015   -0.098578    0.027174
     15         17           0       -0.022148   -1.537041    2.037653
     16          6           0       -2.560408    0.920739    0.129213
     17          6           0       -2.633865   -0.004234   -1.054784
     18          6           0       -3.994963   -0.481673   -1.499339
     19          1           0       -4.366102   -1.282740   -0.867690
     20          1           0       -3.919168   -0.832278   -2.519613
     21          1           0       -4.704496    0.338443   -1.471674
     22          7           0       -1.610329   -1.031385   -0.823619
     23          1           0       -2.225059    0.614145   -1.854400
     24          1           0       -1.896072   -1.681552   -0.100607
     25          1           0       -1.479172   -1.570458   -1.667317
     26          8           0       -3.670232    1.430306    0.558205
     27          1           0       -3.510025    2.057680    1.273225
     28          8           0       -1.465509    1.199397    0.603103
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8741214      0.2971055      0.2887096
 Leave Link  202 at Tue Jul  6 16:35:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.8845641031 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2205
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.67%
 GePol: Cavity surface area                          =    297.196 Ang**2
 GePol: Cavity volume                                =    305.776 Ang**3
 Leave Link  301 at Tue Jul  6 16:35:45 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.34D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.87D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 16:38:13 2021, MaxMem=  4294967296 cpu:      2050.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 16:38:13 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.937051    0.349096   -0.008102   -0.001411 Ang=  40.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05051230846    
 Leave Link  401 at Tue Jul  6 16:38:32 2021, MaxMem=  4294967296 cpu:       267.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14586075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   2183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.33D-15 for   2205    627.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   2183.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.45D-11 for   1766   1759.
 E= -2747.43464633457    
 DIIS: error= 5.29D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.43464633457     IErMin= 1 ErrMin= 5.29D-02
 ErrMax= 5.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D+00 BMatP= 2.36D+00
 IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.84D-02 MaxDP=1.65D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.66D-02    CP:  2.01D+00
 E= -2745.34444237220     Delta-E=        2.090203962374 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.94D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.43464633457     IErMin= 1 ErrMin= 5.29D-02
 ErrMax= 7.94D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.86D+01 BMatP= 2.36D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D+00 0.112D+00
 Coeff:      0.888D+00 0.112D+00
 Gap=     0.232 Goal=   None    Shift=    0.000
 Gap=     0.424 Goal=   None    Shift=    0.000
 RMSDP=1.56D-01 MaxDP=2.57D+01 DE= 2.09D+00 OVMax= 4.77D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.36D-02    CP:  9.97D-01 -1.09D-01
 E= -2747.49241197624     Delta-E=       -2.147969604044 Rises=F Damp=F
 DIIS: error= 2.13D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49241197624     IErMin= 3 ErrMin= 2.13D-02
 ErrMax= 2.13D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.46D-01 BMatP= 2.36D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.644D-01 0.148D+00 0.787D+00
 Coeff:      0.644D-01 0.148D+00 0.787D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=1.08D-02 MaxDP=1.05D+00 DE=-2.15D+00 OVMax= 6.76D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.30D-03    CP:  1.05D+00 -3.27D-02  6.42D-01
 E= -2747.57799053450     Delta-E=       -0.085578558260 Rises=F Damp=F
 DIIS: error= 1.68D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57799053450     IErMin= 4 ErrMin= 1.68D-03
 ErrMax= 1.68D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-02 BMatP= 8.46D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.202D-02 0.889D-02 0.915D-01 0.902D+00
 Coeff:     -0.202D-02 0.889D-02 0.915D-01 0.902D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.87D-03 MaxDP=1.27D-01 DE=-8.56D-02 OVMax= 2.55D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.76D-03    CP:  1.06D+00 -3.55D-02  6.15D-01  1.04D+00
 E= -2747.58018268224     Delta-E=       -0.002192147738 Rises=F Damp=F
 DIIS: error= 9.08D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58018268224     IErMin= 5 ErrMin= 9.08D-04
 ErrMax= 9.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-03 BMatP= 1.19D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-02-0.309D-02 0.289D-01 0.356D+00 0.621D+00
 Coeff:     -0.195D-02-0.309D-02 0.289D-01 0.356D+00 0.621D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=8.96D-04 MaxDP=9.04D-02 DE=-2.19D-03 OVMax= 6.29D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.12D-04    CP:  1.06D+00 -4.12D-02  6.47D-01  1.05D+00  8.24D-01
 E= -2747.58113231839     Delta-E=       -0.000949636154 Rises=F Damp=F
 DIIS: error= 5.98D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58113231839     IErMin= 6 ErrMin= 5.98D-04
 ErrMax= 5.98D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.01D-04 BMatP= 4.98D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-03-0.211D-02 0.187D-01 0.381D-01 0.217D+00 0.729D+00
 Coeff:     -0.926D-03-0.211D-02 0.187D-01 0.381D-01 0.217D+00 0.729D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=5.00D-04 MaxDP=6.62D-02 DE=-9.50D-04 OVMax= 3.43D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.97D-04    CP:  1.06D+00 -4.58D-02  6.54D-01  1.03D+00  7.90D-01
                    CP:  1.07D+00
 E= -2747.58130067081     Delta-E=       -0.000168352416 Rises=F Damp=F
 DIIS: error= 2.19D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58130067081     IErMin= 7 ErrMin= 2.19D-04
 ErrMax= 2.19D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-04 BMatP= 9.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.779D-04-0.476D-03 0.588D-02-0.587D-01-0.551D-01 0.277D+00
 Coeff-Com:  0.831D+00
 Coeff:     -0.779D-04-0.476D-03 0.588D-02-0.587D-01-0.551D-01 0.277D+00
 Coeff:      0.831D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=2.81D-04 MaxDP=3.54D-02 DE=-1.68D-04 OVMax= 3.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.14D-05    CP:  1.05D+00 -4.79D-02  6.58D-01  1.02D+00  7.59D-01
                    CP:  1.12D+00  1.21D+00
 E= -2747.58134801043     Delta-E=       -0.000047339621 Rises=F Damp=F
 DIIS: error= 7.34D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58134801043     IErMin= 8 ErrMin= 7.34D-05
 ErrMax= 7.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-05 BMatP= 1.45D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.708D-04 0.920D-04-0.136D-02-0.125D-01-0.416D-01-0.693D-01
 Coeff-Com:  0.216D+00 0.908D+00
 Coeff:      0.708D-04 0.920D-04-0.136D-02-0.125D-01-0.416D-01-0.693D-01
 Coeff:      0.216D+00 0.908D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=6.51D-05 MaxDP=8.12D-03 DE=-4.73D-05 OVMax= 1.52D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.98D-05    CP:  1.05D+00 -4.82D-02  6.59D-01  1.02D+00  7.55D-01
                    CP:  1.14D+00  1.34D+00  1.18D+00
 E= -2747.58135850815     Delta-E=       -0.000010497724 Rises=F Damp=F
 DIIS: error= 3.65D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58135850815     IErMin= 9 ErrMin= 3.65D-05
 ErrMax= 3.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.88D-06 BMatP= 1.40D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-04 0.108D-03-0.861D-03 0.206D-02-0.938D-02-0.679D-01
 Coeff-Com: -0.255D-01 0.353D+00 0.748D+00
 Coeff:      0.544D-04 0.108D-03-0.861D-03 0.206D-02-0.938D-02-0.679D-01
 Coeff:     -0.255D-01 0.353D+00 0.748D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.22D-05 MaxDP=7.24D-03 DE=-1.05D-05 OVMax= 1.10D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  1.05D+00 -4.84D-02  6.59D-01  1.02D+00  7.50D-01
                    CP:  1.15D+00  1.37D+00  1.28D+00  1.43D+00
 E= -2747.58136239141     Delta-E=       -0.000003883257 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58136239141     IErMin=10 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-06 BMatP= 4.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.546D-05 0.636D-06 0.616D-03 0.267D-02 0.950D-02 0.685D-02
 Coeff-Com: -0.636D-01-0.196D+00 0.104D+00 0.114D+01
 Coeff:     -0.546D-05 0.636D-06 0.616D-03 0.267D-02 0.950D-02 0.685D-02
 Coeff:     -0.636D-01-0.196D+00 0.104D+00 0.114D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.04D-05 MaxDP=4.24D-03 DE=-3.88D-06 OVMax= 1.57D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.14D-05    CP:  1.05D+00 -4.85D-02  6.60D-01  1.01D+00  7.47D-01
                    CP:  1.14D+00  1.39D+00  1.36D+00  1.94D+00  1.81D+00
 E= -2747.58136623567     Delta-E=       -0.000003844261 Rises=F Damp=F
 DIIS: error= 3.19D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58136623567     IErMin=11 ErrMin= 3.19D-05
 ErrMax= 3.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.22D-06 BMatP= 1.93D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-04-0.297D-04 0.322D-03-0.220D-03 0.401D-02 0.222D-01
 Coeff-Com:  0.443D-02-0.122D+00-0.245D+00 0.881D-01 0.125D+01
 Coeff:     -0.192D-04-0.297D-04 0.322D-03-0.220D-03 0.401D-02 0.222D-01
 Coeff:      0.443D-02-0.122D+00-0.245D+00 0.881D-01 0.125D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=2.12D-03 DE=-3.84D-06 OVMax= 1.72D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.89D-06    CP:  1.05D+00 -4.84D-02  6.60D-01  1.01D+00  7.45D-01
                    CP:  1.13D+00  1.39D+00  1.41D+00  2.36D+00  2.71D+00
                    CP:  2.00D+00
 E= -2747.58136974379     Delta-E=       -0.000003508117 Rises=F Damp=F
 DIIS: error= 2.88D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58136974379     IErMin=12 ErrMin= 2.88D-05
 ErrMax= 2.88D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.31D-07 BMatP= 1.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.340D-05 0.378D-05-0.739D-03-0.296D-02-0.949D-02-0.103D-02
 Coeff-Com:  0.743D-01 0.186D+00-0.185D+00-0.124D+01 0.290D+00 0.189D+01
 Coeff:     -0.340D-05 0.378D-05-0.739D-03-0.296D-02-0.949D-02-0.103D-02
 Coeff:      0.743D-01 0.186D+00-0.185D+00-0.124D+01 0.290D+00 0.189D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.14D-05 MaxDP=4.30D-03 DE=-3.51D-06 OVMax= 3.51D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.01D-05    CP:  1.05D+00 -4.84D-02  6.60D-01  1.01D+00  7.45D-01
                    CP:  1.13D+00  1.40D+00  1.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.98D+00
 E= -2747.58137526020     Delta-E=       -0.000005516414 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58137526020     IErMin=13 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.19D-07 BMatP= 9.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.134D-04 0.316D-04-0.889D-03-0.150D-02-0.930D-02-0.212D-01
 Coeff-Com:  0.416D-01 0.222D+00 0.122D+00-0.825D+00-0.969D+00 0.109D+01
 Coeff-Com:  0.135D+01
 Coeff:      0.134D-04 0.316D-04-0.889D-03-0.150D-02-0.930D-02-0.212D-01
 Coeff:      0.416D-01 0.222D+00 0.122D+00-0.825D+00-0.969D+00 0.109D+01
 Coeff:      0.135D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=5.87D-05 MaxDP=5.01D-03 DE=-5.52D-06 OVMax= 4.05D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.20D-05    CP:  1.05D+00 -4.83D-02  6.60D-01  1.01D+00  7.43D-01
                    CP:  1.14D+00  1.41D+00  1.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.42D+00
 E= -2747.58137893680     Delta-E=       -0.000003676592 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58137893680     IErMin=14 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-07 BMatP= 5.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.930D-05 0.142D-04-0.298D-04 0.545D-03 0.744D-03-0.686D-02
 Coeff-Com: -0.167D-01-0.451D-02 0.123D+00 0.218D+00-0.497D+00-0.408D+00
 Coeff-Com:  0.571D+00 0.102D+01
 Coeff:      0.930D-05 0.142D-04-0.298D-04 0.545D-03 0.744D-03-0.686D-02
 Coeff:     -0.167D-01-0.451D-02 0.123D+00 0.218D+00-0.497D+00-0.408D+00
 Coeff:      0.571D+00 0.102D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=2.46D-03 DE=-3.68D-06 OVMax= 2.08D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.51D-06    CP:  1.05D+00 -4.82D-02  6.60D-01  1.01D+00  7.43D-01
                    CP:  1.15D+00  1.43D+00  1.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00
 E= -2747.58137973092     Delta-E=       -0.000000794129 Rises=F Damp=F
 DIIS: error= 6.22D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58137973092     IErMin=15 ErrMin= 6.22D-06
 ErrMax= 6.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.23D-08 BMatP= 1.63D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-06-0.581D-05 0.263D-03 0.669D-03 0.291D-02 0.344D-02
 Coeff-Com: -0.177D-01-0.642D-01 0.192D-02 0.312D+00 0.140D+00-0.463D+00
 Coeff-Com: -0.238D+00 0.331D+00 0.991D+00
 Coeff:     -0.400D-06-0.581D-05 0.263D-03 0.669D-03 0.291D-02 0.344D-02
 Coeff:     -0.177D-01-0.642D-01 0.192D-02 0.312D+00 0.140D+00-0.463D+00
 Coeff:     -0.238D+00 0.331D+00 0.991D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=9.62D-04 DE=-7.94D-07 OVMax= 8.11D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.00D-06    CP:  1.05D+00 -4.82D-02  6.60D-01  1.01D+00  7.43D-01
                    CP:  1.15D+00  1.44D+00  1.68D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.76D+00  2.12D+00
 E= -2747.58137985670     Delta-E=       -0.000000125773 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58137985670     IErMin=16 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-08 BMatP= 4.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-05-0.206D-05 0.997D-04-0.231D-04 0.442D-03 0.208D-02
 Coeff-Com: -0.876D-03-0.133D-01-0.226D-01 0.289D-01 0.118D+00-0.230D-01
 Coeff-Com: -0.155D+00-0.113D+00 0.206D+00 0.973D+00
 Coeff:     -0.142D-05-0.206D-05 0.997D-04-0.231D-04 0.442D-03 0.208D-02
 Coeff:     -0.876D-03-0.133D-01-0.226D-01 0.289D-01 0.118D+00-0.230D-01
 Coeff:     -0.155D+00-0.113D+00 0.206D+00 0.973D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=2.81D-04 DE=-1.26D-07 OVMax= 2.10D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.05D+00 -4.82D-02  6.60D-01  1.01D+00  7.43D-01
                    CP:  1.15D+00  1.44D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.80D+00  2.48D+00
                    CP:  1.27D+00
 E= -2747.58137988318     Delta-E=       -0.000000026479 Rises=F Damp=F
 DIIS: error= 3.53D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58137988318     IErMin=17 ErrMin= 3.53D-06
 ErrMax= 3.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.01D-09 BMatP= 1.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.721D-06 0.289D-06-0.871D-04-0.208D-03-0.929D-03-0.938D-03
 Coeff-Com:  0.629D-02 0.215D-01-0.400D-02-0.109D+00-0.317D-01 0.167D+00
 Coeff-Com:  0.561D-01-0.143D+00-0.336D+00 0.221D+00 0.115D+01
 Coeff:     -0.721D-06 0.289D-06-0.871D-04-0.208D-03-0.929D-03-0.938D-03
 Coeff:      0.629D-02 0.215D-01-0.400D-02-0.109D+00-0.317D-01 0.167D+00
 Coeff:      0.561D-01-0.143D+00-0.336D+00 0.221D+00 0.115D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.38D-06 MaxDP=2.36D-04 DE=-2.65D-08 OVMax= 1.43D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.60D-07    CP:  1.05D+00 -4.82D-02  6.60D-01  1.01D+00  7.43D-01
                    CP:  1.15D+00  1.44D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  2.68D+00
                    CP:  1.46D+00  1.82D+00
 E= -2747.58137990361     Delta-E=       -0.000000020436 Rises=F Damp=F
 DIIS: error= 2.80D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58137990361     IErMin=18 ErrMin= 2.80D-06
 ErrMax= 2.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.87D-09 BMatP= 8.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.993D-06 0.183D-05-0.643D-04 0.319D-04-0.173D-03-0.108D-02
 Coeff-Com:  0.264D-03 0.581D-02 0.140D-01-0.899D-02-0.685D-01 0.199D-02
 Coeff-Com:  0.877D-01 0.846D-01-0.998D-01-0.622D+00-0.146D+00 0.175D+01
 Coeff:      0.993D-06 0.183D-05-0.643D-04 0.319D-04-0.173D-03-0.108D-02
 Coeff:      0.264D-03 0.581D-02 0.140D-01-0.899D-02-0.685D-01 0.199D-02
 Coeff:      0.877D-01 0.846D-01-0.998D-01-0.622D+00-0.146D+00 0.175D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=2.97D-04 DE=-2.04D-08 OVMax= 1.41D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.92D-07    CP:  1.05D+00 -4.82D-02  6.60D-01  1.01D+00  7.44D-01
                    CP:  1.15D+00  1.44D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.85D+00  2.86D+00
                    CP:  1.70D+00  2.91D+00  2.65D+00
 E= -2747.58137992465     Delta-E=       -0.000000021038 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58137992465     IErMin=19 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.46D-09 BMatP= 4.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.426D-06-0.711D-06 0.804D-04 0.123D-03 0.712D-03 0.894D-03
 Coeff-Com: -0.476D-02-0.175D-01-0.101D-02 0.811D-01 0.422D-01-0.122D+00
 Coeff-Com: -0.640D-01 0.863D-01 0.270D+00-0.350D-01-0.834D+00-0.325D+00
 Coeff-Com:  0.192D+01
 Coeff:      0.426D-06-0.711D-06 0.804D-04 0.123D-03 0.712D-03 0.894D-03
 Coeff:     -0.476D-02-0.175D-01-0.101D-02 0.811D-01 0.422D-01-0.122D+00
 Coeff:     -0.640D-01 0.863D-01 0.270D+00-0.350D-01-0.834D+00-0.325D+00
 Coeff:      0.192D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.13D-06 MaxDP=3.36D-04 DE=-2.10D-08 OVMax= 1.60D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.95D-06    CP:  1.05D+00 -4.82D-02  6.60D-01  1.01D+00  7.44D-01
                    CP:  1.15D+00  1.44D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.86D+00  3.00D+00
                    CP:  2.01D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2747.58137993989     Delta-E=       -0.000000015239 Rises=F Damp=F
 DIIS: error= 9.13D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58137993989     IErMin=20 ErrMin= 9.13D-07
 ErrMax= 9.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.73D-10 BMatP= 2.46D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-06-0.104D-05 0.499D-04 0.122D-04 0.233D-03 0.647D-03
 Coeff-Com: -0.129D-02-0.649D-02-0.580D-02 0.237D-01 0.374D-01-0.300D-01
 Coeff-Com: -0.519D-01-0.142D-01 0.105D+00 0.273D+00-0.127D+00-0.903D+00
 Coeff-Com:  0.498D+00 0.120D+01
 Coeff:     -0.190D-06-0.104D-05 0.499D-04 0.122D-04 0.233D-03 0.647D-03
 Coeff:     -0.129D-02-0.649D-02-0.580D-02 0.237D-01 0.374D-01-0.300D-01
 Coeff:     -0.519D-01-0.142D-01 0.105D+00 0.273D+00-0.127D+00-0.903D+00
 Coeff:      0.498D+00 0.120D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=1.89D-04 DE=-1.52D-08 OVMax= 9.49D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58137994329     Delta-E=       -0.000000003397 Rises=F Damp=F
 DIIS: error= 3.68D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58137994329     IErMin=20 ErrMin= 3.68D-07
 ErrMax= 3.68D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.93D-10 BMatP= 8.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-06-0.986D-05-0.351D-04-0.160D-03-0.767D-04 0.123D-02
 Coeff-Com:  0.393D-02-0.124D-02-0.203D-01-0.350D-02 0.331D-01 0.596D-02
 Coeff-Com: -0.360D-01-0.631D-01 0.111D+00 0.276D+00-0.227D+00-0.532D+00
 Coeff-Com:  0.451D+00 0.100D+01
 Coeff:     -0.237D-06-0.986D-05-0.351D-04-0.160D-03-0.767D-04 0.123D-02
 Coeff:      0.393D-02-0.124D-02-0.203D-01-0.350D-02 0.331D-01 0.596D-02
 Coeff:     -0.360D-01-0.631D-01 0.111D+00 0.276D+00-0.227D+00-0.532D+00
 Coeff:      0.451D+00 0.100D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=9.46D-07 MaxDP=8.69D-05 DE=-3.40D-09 OVMax= 4.21D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.59D-07    CP:  1.00D+00
 E= -2747.58137994415     Delta-E=       -0.000000000859 Rises=F Damp=F
 DIIS: error= 1.41D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58137994415     IErMin=20 ErrMin= 1.41D-07
 ErrMax= 1.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-11 BMatP= 2.93D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-04-0.680D-05-0.662D-04-0.145D-03 0.490D-03 0.190D-02
 Coeff-Com:  0.126D-02-0.808D-02-0.904D-02 0.108D-01 0.134D-01-0.698D-03
 Coeff-Com: -0.329D-01-0.610D-01 0.689D-01 0.222D+00-0.208D+00-0.287D+00
 Coeff-Com:  0.127D+00 0.116D+01
 Coeff:     -0.155D-04-0.680D-05-0.662D-04-0.145D-03 0.490D-03 0.190D-02
 Coeff:      0.126D-02-0.808D-02-0.904D-02 0.108D-01 0.134D-01-0.698D-03
 Coeff:     -0.329D-01-0.610D-01 0.689D-01 0.222D+00-0.208D+00-0.287D+00
 Coeff:      0.127D+00 0.116D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.68D-07 MaxDP=3.86D-05 DE=-8.59D-10 OVMax= 1.54D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  1.00D+00  1.27D+00
 E= -2747.58137994431     Delta-E=       -0.000000000163 Rises=F Damp=F
 DIIS: error= 6.84D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58137994431     IErMin=20 ErrMin= 6.84D-08
 ErrMax= 6.84D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-11 BMatP= 6.48D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.753D-05 0.321D-04 0.112D-04-0.232D-03-0.797D-03 0.326D-03
 Coeff-Com:  0.385D-02 0.920D-04-0.656D-02-0.138D-04 0.903D-02 0.109D-01
 Coeff-Com: -0.384D-01-0.625D-01 0.102D+00 0.102D+00-0.168D+00-0.251D+00
 Coeff-Com:  0.185D+00 0.111D+01
 Coeff:      0.753D-05 0.321D-04 0.112D-04-0.232D-03-0.797D-03 0.326D-03
 Coeff:      0.385D-02 0.920D-04-0.656D-02-0.138D-04 0.903D-02 0.109D-01
 Coeff:     -0.384D-01-0.625D-01 0.102D+00 0.102D+00-0.168D+00-0.251D+00
 Coeff:      0.185D+00 0.111D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=2.37D-05 DE=-1.63D-10 OVMax= 4.97D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.42D-08    CP:  1.00D+00  1.39D+00  1.27D+00
 E= -2747.58137994438     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 2.10D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58137994438     IErMin=20 ErrMin= 2.10D-08
 ErrMax= 2.10D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-12 BMatP= 1.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-06-0.768D-05-0.382D-04-0.610D-04 0.860D-05 0.478D-03
 Coeff-Com: -0.223D-04-0.823D-03-0.191D-03 0.161D-02 0.236D-02-0.417D-02
 Coeff-Com: -0.163D-01 0.601D-02 0.386D-01-0.967D-02-0.750D-01-0.109D+00
 Coeff-Com:  0.289D+00 0.877D+00
 Coeff:      0.228D-06-0.768D-05-0.382D-04-0.610D-04 0.860D-05 0.478D-03
 Coeff:     -0.223D-04-0.823D-03-0.191D-03 0.161D-02 0.236D-02-0.417D-02
 Coeff:     -0.163D-01 0.601D-02 0.386D-01-0.967D-02-0.750D-01-0.109D+00
 Coeff:      0.289D+00 0.877D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.08D-08 MaxDP=5.61D-06 DE=-7.28D-11 OVMax= 8.95D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.65D-08    CP:  1.00D+00  1.42D+00  1.23D+00  1.29D+00
 E= -2747.58137994434     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 7.95D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58137994438     IErMin=20 ErrMin= 7.95D-09
 ErrMax= 7.95D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-13 BMatP= 2.18D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-05-0.419D-05 0.404D-04 0.145D-04-0.133D-03-0.151D-03
 Coeff-Com:  0.366D-03 0.769D-04-0.437D-03-0.912D-03 0.283D-02 0.490D-02
 Coeff-Com: -0.967D-02-0.771D-02 0.199D-01 0.229D-01-0.456D-01-0.128D+00
 Coeff-Com:  0.181D+00 0.961D+00
 Coeff:     -0.347D-05-0.419D-05 0.404D-04 0.145D-04-0.133D-03-0.151D-03
 Coeff:      0.366D-03 0.769D-04-0.437D-03-0.912D-03 0.283D-02 0.490D-02
 Coeff:     -0.967D-02-0.771D-02 0.199D-01 0.229D-01-0.456D-01-0.128D+00
 Coeff:      0.181D+00 0.961D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.31D-08 MaxDP=2.91D-06 DE= 3.64D-11 OVMax= 2.39D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.41D+00  1.24D+00  1.12D+00  1.30D+00
 E= -2747.58137994434     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 4.82D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58137994438     IErMin=20 ErrMin= 4.82D-09
 ErrMax= 4.82D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-14 BMatP= 3.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.937D-05 0.402D-04-0.536D-05-0.184D-03-0.868D-05 0.336D-03
 Coeff-Com: -0.123D-04-0.535D-03-0.695D-03 0.234D-02 0.457D-02-0.606D-02
 Coeff-Com: -0.876D-02 0.107D-01 0.205D-01-0.525D-02-0.912D-01-0.496D-01
 Coeff-Com:  0.348D+00 0.776D+00
 Coeff:      0.937D-05 0.402D-04-0.536D-05-0.184D-03-0.868D-05 0.336D-03
 Coeff:     -0.123D-04-0.535D-03-0.695D-03 0.234D-02 0.457D-02-0.606D-02
 Coeff:     -0.876D-02 0.107D-01 0.205D-01-0.525D-02-0.912D-01-0.496D-01
 Coeff:      0.348D+00 0.776D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=1.47D-06 DE= 6.37D-12 OVMax= 7.57D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.46D-09    CP:  1.00D+00  1.41D+00  1.23D+00  1.02D+00  1.42D+00
                    CP:  1.34D+00
 E= -2747.58137994429     Delta-E=        0.000000000051 Rises=F Damp=F
 DIIS: error= 4.04D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58137994438     IErMin=20 ErrMin= 4.04D-09
 ErrMax= 4.04D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-14 BMatP= 8.54D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.311D-05 0.933D-06 0.203D-04 0.330D-04-0.534D-04-0.371D-04
 Coeff-Com:  0.205D-04 0.173D-03-0.128D-03-0.490D-03 0.627D-03 0.640D-03
 Coeff-Com: -0.171D-02-0.153D-02 0.565D-02 0.108D-01-0.320D-01-0.114D+00
 Coeff-Com:  0.882D-01 0.104D+01
 Coeff:     -0.311D-05 0.933D-06 0.203D-04 0.330D-04-0.534D-04-0.371D-04
 Coeff:      0.205D-04 0.173D-03-0.128D-03-0.490D-03 0.627D-03 0.640D-03
 Coeff:     -0.171D-02-0.153D-02 0.565D-02 0.108D-01-0.320D-01-0.114D+00
 Coeff:      0.882D-01 0.104D+01
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.42D-09 MaxDP=1.53D-06 DE= 5.09D-11 OVMax= 6.79D-08

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.80D-09    CP:  1.00D+00  1.41D+00  1.21D+00  9.69D-01  1.46D+00
                    CP:  1.48D+00  1.35D+00
 E= -2747.58137994429     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 3.68D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58137994438     IErMin=20 ErrMin= 3.68D-09
 ErrMax= 3.68D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-15 BMatP= 1.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.71D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.71D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.77D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.08D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.08D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.216D-04 0.156D-04-0.258D-03-0.284D-03 0.875D-03 0.452D-03
 Coeff-Com: -0.151D-02-0.172D-02 0.259D-02 0.888D-02-0.320D-02-0.468D-01
 Coeff-Com: -0.664D-01 0.114D+00 0.993D+00
 Coeff:      0.216D-04 0.156D-04-0.258D-03-0.284D-03 0.875D-03 0.452D-03
 Coeff:     -0.151D-02-0.172D-02 0.259D-02 0.888D-02-0.320D-02-0.468D-01
 Coeff:     -0.664D-01 0.114D+00 0.993D+00
 Gap=     0.316 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.31D-09 MaxDP=4.64D-07 DE= 1.82D-12 OVMax= 5.64D-08

 Error on total polarization charges =  0.01513
 SCF Done:  E(UBHandHLYP) =  -2747.58137994     A.U. after   28 cycles
            NFock= 28  Conv=0.23D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739184687003D+03 PE=-9.632699609110D+03 EE= 2.583048978060D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 16:52:05 2021, MaxMem=  4294967296 cpu:     11428.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15229038D+03


 **** Warning!!: The largest beta MO coefficient is  0.15103851D+03

 Leave Link  801 at Tue Jul  6 16:52:05 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 16:52:08 2021, MaxMem=  4294967296 cpu:        42.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 16:52:09 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 16:58:31 2021, MaxMem=  4294967296 cpu:      5282.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.12D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.07D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 7.94D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-03 4.15D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-05 5.94D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.08D-07 5.22D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-09 3.06D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-11 2.35D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D-13 2.06D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-15 2.65D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-16 1.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 17:23:40 2021, MaxMem=  4294967296 cpu:     21328.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Tue Jul  6 17:23:58 2021, MaxMem=  4294967296 cpu:       239.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 17:23:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 17:27:48 2021, MaxMem=  4294967296 cpu:      3272.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 1.01403949D+00 2.23502415D-01-5.46474010D+00
 Polarizability= 1.82671638D+02-1.77101937D-01 1.44032985D+02
                -1.85035495D+00 3.50090996D+00 1.42219152D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000785870    0.005138874    0.002606911
      2        6           0.001036352   -0.001016920   -0.000636984
      3        6          -0.001526878   -0.000665978   -0.000004254
      4        1           0.001231141   -0.000303696   -0.000525851
      5        1          -0.000203301   -0.000250211    0.000186672
      6        1          -0.000430393   -0.000231346    0.000388532
      7        7           0.001903238    0.000836303   -0.000172430
      8        1          -0.000552549    0.000229248   -0.000353509
      9        1          -0.001344459    0.000040896    0.000902558
     10        1           0.001248196   -0.000361801   -0.001514222
     11        8           0.000469272   -0.000870759   -0.000347726
     12        1          -0.000045489    0.000865622    0.000298175
     13        8          -0.000016005   -0.005212540   -0.002482843
     14       29          -0.000856219    0.003344134    0.002595840
     15       17          -0.000757801   -0.000515863    0.000609327
     16        6          -0.002990573   -0.001231185    0.001205686
     17        6          -0.003006406   -0.009145890   -0.001883050
     18        6           0.002397617    0.005435207    0.002665449
     19        1           0.000570558    0.000071790   -0.000018580
     20        1           0.001188797    0.001256503   -0.002699683
     21        1          -0.000336118   -0.000182937   -0.000958133
     22        7           0.000260968    0.002370044    0.000646788
     23        1           0.001993161   -0.001381815    0.000849885
     24        1           0.001660735   -0.000434217   -0.002770423
     25        1          -0.002831111   -0.000328136    0.000586053
     26        8           0.000302440   -0.001956046    0.000559682
     27        1          -0.000010590    0.000334395   -0.000195569
     28        8           0.001431285    0.004166325    0.000461698
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009145890 RMS     0.001970366
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 17:27:49 2021, MaxMem=  4294967296 cpu:         4.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002457005 RMS     0.000798861
 Search for a local minimum.
 Step number   8 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .79886D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.10D-02 DEPred=-1.16D-02 R= 9.50D-01
 TightC=F SS=  1.41D+00  RLast= 1.25D+00 DXNew= 4.0363D+00 3.7487D+00
 Trust test= 9.50D-01 RLast= 1.25D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00069   0.00126   0.00184   0.00226   0.00278
     Eigenvalues ---    0.00331   0.00351   0.00525   0.00949   0.01144
     Eigenvalues ---    0.01308   0.01517   0.01691   0.01733   0.01943
     Eigenvalues ---    0.02121   0.02825   0.02915   0.03076   0.03429
     Eigenvalues ---    0.03617   0.03954   0.04039   0.04289   0.04653
     Eigenvalues ---    0.04707   0.04871   0.04884   0.04964   0.05026
     Eigenvalues ---    0.05366   0.05399   0.05964   0.06405   0.06710
     Eigenvalues ---    0.07707   0.07943   0.08432   0.08897   0.09723
     Eigenvalues ---    0.11194   0.12722   0.13346   0.13888   0.14049
     Eigenvalues ---    0.16033   0.16224   0.16901   0.17399   0.18171
     Eigenvalues ---    0.19355   0.21187   0.23838   0.25446   0.29935
     Eigenvalues ---    0.30550   0.31377   0.32012   0.32708   0.33273
     Eigenvalues ---    0.34092   0.35832   0.35948   0.36156   0.36327
     Eigenvalues ---    0.36464   0.36948   0.37157   0.46530   0.47006
     Eigenvalues ---    0.47925   0.47984   0.51330   0.51919   0.55280
     Eigenvalues ---    0.55834   0.78629   0.81476
 RFO step:  Lambda=-3.96581755D-03 EMin= 6.87018321D-04
 Quartic linear search produced a step of  0.55072.
 Iteration  1 RMS(Cart)=  0.12136902 RMS(Int)=  0.01258683
 Iteration  2 RMS(Cart)=  0.01572801 RMS(Int)=  0.00196975
 Iteration  3 RMS(Cart)=  0.00031676 RMS(Int)=  0.00193373
 Iteration  4 RMS(Cart)=  0.00000069 RMS(Int)=  0.00193373
 ITry= 1 IFail=0 DXMaxC= 6.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86673  -0.00028   0.00144  -0.00059   0.00333   2.87006
    R2        2.45479  -0.00031   0.00200   0.00046   0.00246   2.45725
    R3        2.30999  -0.00111   0.00090  -0.00474  -0.00259   2.30740
    R4        2.86671   0.00122   0.01142  -0.00511   0.00631   2.87302
    R5        2.77912   0.00090   0.00942  -0.00878   0.00172   2.78084
    R6        2.05800   0.00020   0.00066  -0.00032   0.00034   2.05834
    R7        2.05152   0.00055  -0.00092   0.00194   0.00102   2.05254
    R8        2.04984  -0.00026   0.00071  -0.00112  -0.00041   2.04943
    R9        2.05189   0.00055   0.00079   0.00114   0.00192   2.05381
   R10        1.91299  -0.00074   0.00151  -0.00203  -0.00052   1.91247
   R11        1.90769   0.00033   0.00081  -0.00003   0.00078   1.90847
   R12        3.86062  -0.00016  -0.00808   0.00093  -0.00903   3.85159
   R13        1.81470  -0.00016   0.00018  -0.00140  -0.00122   1.81347
   R14        3.79960   0.00002   0.00677   0.00334   0.00861   3.80821
   R15        4.67179  -0.00034   0.02162  -0.04669  -0.02508   4.64671
   R16        3.86985   0.00093   0.00794  -0.00501   0.00404   3.87389
   R17        3.85896   0.00044  -0.03224  -0.00405  -0.03697   3.82199
   R18        2.84265   0.00206   0.00996   0.00088   0.01034   2.85299
   R19        2.44601   0.00048   0.00019   0.00281   0.00300   2.44902
   R20        2.31522  -0.00041  -0.00993   0.00734  -0.00381   2.31142
   R21        2.85228   0.00246   0.01489  -0.00421   0.01093   2.86321
   R22        4.00131   0.00158   0.03276  -0.00162   0.03017   4.03148
   R23        2.77481   0.00236   0.00768  -0.00427   0.00434   2.77915
   R24        2.06050   0.00048  -0.00587   0.00505  -0.00082   2.05968
   R25        2.05141   0.00023   0.00315  -0.00224   0.00090   2.05231
   R26        2.04373   0.00156   0.01346  -0.00762   0.00738   2.05110
   R27        2.04998  -0.00060  -0.00121  -0.00081  -0.00203   2.04795
   R28        1.91517  -0.00032   0.00012  -0.00170  -0.00158   1.91359
   R29        1.90818  -0.00004  -0.00024  -0.00003  -0.00028   1.90791
   R30        1.82289  -0.00019   0.00012  -0.00089  -0.00078   1.82212
    A1        2.11300  -0.00024  -0.00158  -0.00233  -0.00233   2.11068
    A2        2.08886   0.00076   0.00350   0.01063   0.00957   2.09844
    A3        2.07705  -0.00043   0.00109  -0.00696  -0.00431   2.07274
    A4        2.03652  -0.00100  -0.02334   0.00333  -0.01897   2.01755
    A5        1.86429   0.00009  -0.01459   0.01329  -0.00486   1.85943
    A6        1.79151   0.00014   0.02310  -0.00197   0.02162   1.81313
    A7        1.99053   0.00067  -0.00091   0.00013  -0.00064   1.98989
    A8        1.90553   0.00033   0.01926  -0.01399   0.00513   1.91066
    A9        1.85760  -0.00024   0.00262  -0.00151   0.00126   1.85886
   A10        1.96639  -0.00144  -0.01076  -0.00046  -0.01118   1.95521
   A11        1.89862   0.00051   0.01358  -0.01096   0.00259   1.90121
   A12        1.93947   0.00038   0.00409  -0.00015   0.00388   1.94335
   A13        1.89241   0.00010  -0.00586   0.00570  -0.00010   1.89231
   A14        1.90312   0.00062   0.00176   0.00584   0.00762   1.91073
   A15        1.86025  -0.00011  -0.00251   0.00014  -0.00250   1.85775
   A16        1.94175  -0.00038  -0.00982  -0.00178  -0.00892   1.93283
   A17        1.90036   0.00072   0.00725   0.00139   0.01123   1.91158
   A18        1.91066  -0.00051  -0.00608   0.00358  -0.01069   1.89997
   A19        1.86572  -0.00034  -0.00679   0.00060  -0.00768   1.85805
   A20        1.94407   0.00020   0.01426  -0.01160   0.00465   1.94872
   A21        1.89993   0.00035   0.00138   0.00824   0.01228   1.91221
   A22        1.98556  -0.00045  -0.00084   0.00144   0.00061   1.98617
   A23        1.99851  -0.00019   0.00518   0.00550  -0.00078   1.99773
   A24        1.42453   0.00029  -0.00489  -0.00069  -0.00912   1.41542
   A25        1.67901   0.00030  -0.02883   0.00462  -0.02339   1.65562
   A26        1.81020  -0.00040   0.00752  -0.00410   0.00433   1.81453
   A27        2.88128  -0.00039   0.03447  -0.02874   0.00365   2.88493
   A28        1.80059  -0.00023  -0.01586  -0.01530  -0.03182   1.76877
   A29        2.82227  -0.00059   0.01755  -0.04385  -0.02520   2.79707
   A30        1.56886  -0.00062   0.00959  -0.01045   0.00473   1.57359
   A31        1.63597   0.00083   0.00043   0.06131   0.06147   1.69744
   A32        1.70465  -0.00001  -0.01011   0.02298   0.01377   1.71842
   A33        1.41100   0.00048   0.00406  -0.00448  -0.00491   1.40609
   A34        2.04999  -0.00029  -0.00656  -0.00876  -0.01589   2.03411
   A35        2.08053   0.00084   0.01858   0.00499   0.02419   2.10472
   A36        2.15139  -0.00053  -0.01020   0.00266  -0.00817   2.14322
   A37        2.06050   0.00071  -0.03496   0.00388  -0.03271   2.02779
   A38        2.52288   0.00113  -0.02057   0.01971  -0.01025   2.51263
   A39        1.84646  -0.00078  -0.01931   0.02084  -0.00661   1.83985
   A40        1.78255  -0.00072   0.02151   0.00065   0.02425   1.80680
   A41        2.04169  -0.00109  -0.01831  -0.01392  -0.03740   2.00429
   A42        1.87706   0.00063   0.03641  -0.00221   0.03514   1.91220
   A43        1.83224  -0.00062   0.00588  -0.05185  -0.05141   1.78083
   A44        1.51280   0.00040   0.04092   0.02451   0.06671   1.57951
   A45        1.82433   0.00147   0.04012  -0.01006   0.03121   1.85554
   A46        1.95018   0.00095   0.00173  -0.01127  -0.00965   1.94054
   A47        1.92109   0.00047   0.00198   0.00526   0.00785   1.92894
   A48        1.91098   0.00034  -0.00698  -0.00293  -0.01009   1.90089
   A49        1.89592  -0.00033  -0.00111   0.00212   0.00099   1.89691
   A50        1.89124  -0.00021  -0.00292   0.00157  -0.00009   1.89115
   A51        1.87087  -0.00010   0.01130   0.01865   0.03389   1.90476
   A52        1.79037   0.00062  -0.00583   0.03229   0.02595   1.81632
   A53        2.08064  -0.00080  -0.00924  -0.03408  -0.04526   2.03538
   A54        1.94394  -0.00050  -0.01355  -0.00514  -0.02032   1.92362
   A55        1.90969   0.00100   0.00922   0.00201   0.01035   1.92004
   A56        1.86525  -0.00032   0.00550  -0.01247  -0.00605   1.85919
   A57        1.93832  -0.00008  -0.00201   0.00106  -0.00096   1.93736
   A58        1.96988  -0.00011  -0.00008   0.02008   0.02065   1.99053
    D1       -0.46277   0.00000   0.00502  -0.05537  -0.04963  -0.51239
    D2       -2.71301  -0.00021   0.04095  -0.07002  -0.02995  -2.74296
    D3        1.61964  -0.00003   0.03335  -0.07234  -0.03858   1.58106
    D4        2.77895  -0.00100  -0.02308  -0.07065  -0.09356   2.68539
    D5        0.52871  -0.00121   0.01285  -0.08530  -0.07389   0.45482
    D6       -1.42183  -0.00103   0.00526  -0.08763  -0.08252  -1.50435
    D7        0.14982  -0.00126  -0.05893   0.00149  -0.05735   0.09247
    D8       -3.09123  -0.00020  -0.03082   0.01766  -0.01326  -3.10449
    D9       -0.28543   0.00154   0.07563   0.09231   0.16878  -0.11664
   D10        2.95422   0.00056   0.04836   0.07711   0.12570   3.07993
   D11       -0.95546  -0.00044   0.03159  -0.02771   0.00430  -0.95116
   D12       -3.05430   0.00000   0.03639  -0.02711   0.00976  -3.04454
   D13        1.18618  -0.00039   0.02911  -0.02054   0.00897   1.19515
   D14        1.23264  -0.00059  -0.01391  -0.00546  -0.01990   1.21274
   D15       -0.86620  -0.00015  -0.00911  -0.00486  -0.01444  -0.88064
   D16       -2.90890  -0.00054  -0.01639   0.00171  -0.01523  -2.92413
   D17       -2.97545  -0.00023   0.00195  -0.01711  -0.01509  -2.99054
   D18        1.20890   0.00021   0.00675  -0.01652  -0.00963   1.19927
   D19       -0.83380  -0.00019  -0.00052  -0.00994  -0.01042  -0.84423
   D20        1.67303   0.00015  -0.08516   0.02097  -0.06408   1.60894
   D21       -2.55837  -0.00004  -0.09474   0.02151  -0.07187  -2.63024
   D22       -0.48319   0.00051  -0.09229   0.03441  -0.05664  -0.53983
   D23       -0.60350   0.00090  -0.03886   0.00518  -0.03434  -0.63783
   D24        1.44829   0.00071  -0.04845   0.00573  -0.04212   1.40617
   D25       -2.75971   0.00126  -0.04599   0.01863  -0.02689  -2.78661
   D26       -2.70562   0.00024  -0.06401   0.02365  -0.04125  -2.74687
   D27       -0.65383   0.00005  -0.07359   0.02420  -0.04903  -0.70286
   D28        1.42135   0.00061  -0.07114   0.03710  -0.03381   1.38754
   D29        0.30260   0.00019   0.10447   0.00273   0.10673   0.40933
   D30       -1.48549   0.00044   0.11779   0.01888   0.13644  -1.34905
   D31        3.13281  -0.00045   0.12340  -0.04539   0.07818  -3.07220
   D32        1.27818  -0.00032   0.04912   0.02813   0.07617   1.35435
   D33       -1.85225   0.00089   0.11139   0.01039   0.12235  -1.72990
   D34        2.64285   0.00114   0.12470   0.02654   0.15206   2.79491
   D35        0.97796   0.00026   0.13031  -0.03773   0.09380   1.07176
   D36       -0.87666   0.00038   0.05603   0.03579   0.09179  -0.78487
   D37        2.37804   0.00098   0.11054   0.01139   0.12131   2.49935
   D38        0.58996   0.00123   0.12385   0.02754   0.15102   0.74097
   D39       -1.07493   0.00034   0.12946  -0.03673   0.09275  -0.98218
   D40       -2.92956   0.00046   0.05518   0.03678   0.09074  -2.83881
   D41       -0.01817  -0.00113  -0.10206  -0.05205  -0.15472  -0.17289
   D42        1.63036  -0.00071  -0.13126  -0.04544  -0.17639   1.45397
   D43       -1.91254  -0.00023  -0.12425   0.00130  -0.12193  -2.03447
   D44       -2.94499  -0.00088  -0.13969  -0.02476  -0.16226  -3.10726
   D45       -2.45067   0.00026  -0.05975   0.02062  -0.03751  -2.48818
   D46        1.78368   0.00058  -0.04655   0.00374  -0.04198   1.74170
   D47       -0.27128   0.00095  -0.04395   0.01399  -0.02857  -0.29985
   D48       -0.61651  -0.00065  -0.03597  -0.04166  -0.07818  -0.69469
   D49       -2.66534  -0.00033  -0.02278  -0.05853  -0.08266  -2.74799
   D50        1.56288   0.00004  -0.02017  -0.04828  -0.06924   1.49364
   D51        2.13403  -0.00023  -0.03085   0.00064  -0.02978   2.10425
   D52        0.08520   0.00009  -0.01765  -0.01624  -0.03426   0.05094
   D53       -1.96976   0.00046  -0.01505  -0.00599  -0.02084  -1.99061
   D54        0.43796  -0.00011  -0.02070  -0.01300  -0.03402   0.40394
   D55       -1.61087   0.00021  -0.00750  -0.02988  -0.03850  -1.64936
   D56        2.61735   0.00058  -0.00489  -0.01963  -0.02508   2.59227
   D57        1.81637  -0.00030   0.09098  -0.11583  -0.02318   1.79319
   D58        2.77637  -0.00073   0.03632  -0.09138  -0.05464   2.72174
   D59       -1.70438  -0.00105   0.02144  -0.10758  -0.08567  -1.79005
   D60       -0.08871  -0.00014   0.02404  -0.04913  -0.02562  -0.11433
   D61       -0.19703  -0.00171  -0.07003  -0.13795  -0.20742  -0.40445
   D62        0.08444  -0.00129  -0.12463  -0.19318  -0.31610  -0.23166
   D63       -2.52249   0.00002   0.02011  -0.14214  -0.12294  -2.64544
   D64        1.85631  -0.00107  -0.02581  -0.13821  -0.16409   1.69223
   D65        2.99700  -0.00221  -0.09521  -0.11500  -0.21010   2.78690
   D66       -3.00471  -0.00179  -0.14981  -0.17024  -0.31877   2.95970
   D67        0.67154  -0.00049  -0.00508  -0.11920  -0.12562   0.54592
   D68       -1.23284  -0.00157  -0.05099  -0.11527  -0.16677  -1.39960
   D69       -3.06664  -0.00056  -0.03541   0.02439  -0.01083  -3.07748
   D70        0.02020   0.00001  -0.00735   0.00049  -0.00705   0.01316
   D71       -0.30428   0.00012  -0.02215   0.10679   0.08596  -0.21832
   D72        2.89297  -0.00043  -0.04924   0.13149   0.08326   2.97623
   D73       -1.37219   0.00052   0.04797   0.06827   0.11565  -1.25654
   D74        0.73586   0.00105   0.04905   0.06706   0.11582   0.85167
   D75        0.86410  -0.00112  -0.05347   0.08983   0.03731   0.90142
   D76        2.97215  -0.00059  -0.05239   0.08862   0.03748   3.00963
   D77        2.90859   0.00056   0.01259   0.06675   0.07911   2.98770
   D78       -1.26655   0.00109   0.01367   0.06554   0.07928  -1.18727
   D79       -0.66035   0.00076   0.03017   0.05705   0.08760  -0.57275
   D80        1.28513   0.00120   0.02300   0.10273   0.12653   1.41167
   D81       -2.93972   0.00114   0.02753   0.08549   0.11323  -2.82649
   D82       -2.99613   0.00147   0.12642   0.04341   0.16845  -2.82768
   D83       -1.05064   0.00191   0.11925   0.08908   0.20738  -0.84326
   D84        1.00769   0.00185   0.12378   0.07185   0.19408   1.20177
   D85        2.79216   0.00090   0.11724   0.07139   0.18838   2.98053
   D86       -1.54554   0.00134   0.11007   0.11707   0.22731  -1.31824
   D87        0.51279   0.00128   0.11460   0.09984   0.21401   0.72680
   D88        1.21401   0.00024   0.06266   0.06147   0.12398   1.33799
   D89       -3.12369   0.00068   0.05549   0.10715   0.16291  -2.96078
   D90       -1.06536   0.00062   0.06002   0.08992   0.14961  -0.91575
         Item               Value     Threshold  Converged?
 Maximum Force            0.002457     0.000450     NO 
 RMS     Force            0.000799     0.000300     NO 
 Maximum Displacement     0.617547     0.001800     NO 
 RMS     Displacement     0.128366     0.001200     NO 
 Predicted change in Energy=-5.192634D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 17:27:56 2021, MaxMem=  4294967296 cpu:       108.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.449743   -0.845284    0.843655
      2          6           0       -2.853317   -0.088201   -0.409587
      3          6           0       -4.104759   -0.594798   -1.108646
      4          1           0       -4.040098   -1.653367   -1.343138
      5          1           0       -4.237027   -0.046100   -2.034713
      6          1           0       -4.993844   -0.409527   -0.511653
      7          7           0       -1.662396   -0.041906   -1.272746
      8          1           0       -3.020402    0.929091   -0.057999
      9          1           0       -1.653840   -0.824793   -1.914021
     10          1           0       -1.689328    0.792812   -1.840597
     11          8           0       -3.341353   -1.432046    1.586336
     12          1           0       -4.228694   -1.402953    1.222052
     13          8           0       -1.282723   -0.862724    1.202349
     14         29           0        0.002520   -0.014255   -0.097402
     15         17           0       -0.203699    2.362056    0.500073
     16          6           0        2.626088   -0.578290    0.536370
     17          6           0        2.688319   -0.617558   -0.971572
     18          6           0        4.018813   -0.248764   -1.595623
     19          1           0        4.211820    0.816348   -1.507548
     20          1           0        4.005267   -0.518092   -2.646987
     21          1           0        4.826374   -0.788824   -1.115366
     22          7           0        1.546286    0.187105   -1.431054
     23          1           0        2.448306   -1.653740   -1.209649
     24          1           0        1.775675    1.172751   -1.395047
     25          1           0        1.340555   -0.024760   -2.396518
     26          8           0        3.752590   -0.697777    1.165844
     27          1           0        3.614747   -0.719411    2.119917
     28          8           0        1.550825   -0.492052    1.112970
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518770   0.000000
     3  C    2.571634   1.520339   0.000000
     4  H    2.822108   2.174790   1.086156   0.000000
     5  H    3.481104   2.134821   1.084512   1.760786   0.000000
     6  H    2.915338   2.166916   1.086830   1.774299   1.739128
     7  N    2.396766   1.471557   2.509533   2.873191   2.685021
     8  H    2.070516   1.089226   2.145210   3.059486   2.517652
     9  H    2.870307   2.060251   2.590083   2.589723   2.700700
    10  H    3.235244   2.044222   2.880195   3.428903   2.689279
    11  O    1.300321   2.455160   2.923474   3.019776   3.979332
    12  H    1.902327   2.506488   2.469945   2.584275   3.528122
    13  O    1.221024   2.380123   3.657371   3.835066   4.457954
    14  Cu   2.754958   2.873801   4.269588   4.536663   4.661325
    15  Cl   3.930622   3.721789   5.152594   5.851410   5.337798
    16  C    5.092128   5.582015   6.928971   7.009021   7.348199
    17  C    5.454044   5.595157   6.794499   6.817812   7.029740
    18  C    6.938885   6.975574   8.145508   8.184296   8.269991
    19  H    7.257107   7.206934   8.444877   8.615142   8.509097
    20  H    7.345664   7.227097   8.254992   8.229019   8.278469
    21  H    7.535438   7.743814   8.933243   8.911433   9.140136
    22  N    4.712576   4.525007   5.713985   5.882410   5.819407
    23  H    5.372200   5.585536   6.638841   6.489776   6.925237
    24  H    5.190223   4.897826   6.147012   6.466286   6.168253
    25  H    5.053547   4.641172   5.624500   5.719562   5.589345
    26  O    6.212447   6.818472   8.180576   8.242216   8.631467
    27  H    6.198607   6.973712   8.368388   8.453501   8.908684
    28  O    4.025152   4.677365   6.077151   6.216071   6.603485
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.436999   0.000000
     8  H    2.427380   2.064613   0.000000
     9  H    3.646191   1.012037   2.896277   0.000000
    10  H    3.759194   1.009918   2.228898   1.619659   0.000000
    11  O    2.859691   3.595239   2.895137   3.933060   4.407160
    12  H    2.139646   3.829146   2.921802   4.098670   4.544182
    13  O    4.112859   2.635144   2.796177   3.138619   3.487929
    14  Cu   5.029066   2.038171   3.166941   2.588553   2.559773
    15  Cl   5.625900   3.324111   3.209151   4.252854   3.185649
    16  C    7.693517   4.685264   5.874378   4.937911   5.113972
    17  C    7.698730   4.398954   5.984667   4.448090   4.680614
    18  C    9.079032   5.694134   7.300834   5.710707   5.807561
    19  H    9.340174   5.941224   7.376920   6.104469   5.910586
    20  H    9.249618   5.851298   7.626088   5.714612   5.898910
    21  H    9.846067   6.533513   8.101923   6.529344   6.744028
    22  N    6.631332   3.220736   4.826019   3.390870   3.317198
    23  H    7.577655   4.415864   6.156629   4.243924   4.848064
    24  H    7.007880   3.648380   4.984920   4.002636   3.514131
    25  H    6.620074   3.206379   5.039489   3.136759   3.187109
    26  O    8.910510   5.974860   7.072334   6.223438   6.393357
    27  H    9.007166   6.310104   7.175380   6.636398   6.790118
    28  O    6.743806   4.027289   4.928178   4.420777   4.568701
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959648   0.000000
    13  O    2.170145   2.995159   0.000000
    14  Cu   4.003323   4.644633   2.015218   0.000000
    15  Cl   5.041830   5.558518   3.472274   2.458933   0.000000
    16  C    6.118961   6.938175   3.975328   2.757337   4.081010
    17  C    6.600245   7.298898   4.533786   2.888194   4.405407
    18  C    8.105372   8.791633   6.025934   4.293049   5.388685
    19  H    8.466276   9.144304   6.352388   4.516262   5.090832
    20  H    8.528139   9.140599   6.549732   4.772444   5.992882
    21  H    8.626975   9.372030   6.534396   4.990569   6.151368
    22  N    5.967856   6.551156   4.005027   2.049972   3.394424
    23  H    6.433260   7.110443   4.512651   3.147518   5.107141
    24  H    6.469745   7.038175   4.499270   2.497388   2.987281
    25  H    6.305858   6.783067   4.531624   2.660147   4.058553
    26  O    7.144228   8.012573   5.038146   4.015721   5.045597
    27  H    7.012837   7.924201   4.984745   4.296735   5.167191
    28  O    5.004106   5.851879   2.859088   2.022508   3.405867
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509736   0.000000
    18  C    2.567813   1.515144   0.000000
    19  H    2.938905   2.159726   1.086036   0.000000
    20  H    3.469801   2.133368   1.085398   1.766839   0.000000
    21  H    2.759314   2.149718   1.083729   1.762969   1.758800
    22  N    2.371193   1.470662   2.516039   2.739867   2.832381
    23  H    2.058344   1.089936   2.142295   3.049601   2.404114
    24  H    2.742211   2.053645   2.663194   2.464647   3.065515
    25  H    3.249741   2.048987   2.804403   3.121201   2.721544
    26  O    1.295963   2.389069   2.810371   3.106524   3.825416
    27  H    1.872160   3.228923   3.766964   3.984163   4.787109
    28  O    1.223149   2.378016   3.672414   3.957262   4.490238
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436724   0.000000
    23  H    2.532228   2.061885   0.000000
    24  H    3.637687   1.012628   2.911332   0.000000
    25  H    3.791580   1.009620   2.299857   1.620588   0.000000
    26  O    2.522938   3.520606   2.873672   3.737008   4.354455
    27  H    3.455418   4.208289   3.649598   4.395161   5.104182
    28  O    3.972754   2.633122   2.747644   3.018655   3.546699
                   26         27         28
    26  O    0.000000
    27  H    0.964222   0.000000
    28  O    2.211987   2.307684   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.22D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.515936    0.993336   -0.134782
      2          6           0        2.819338   -0.489652   -0.258710
      3          6           0        4.045466   -0.842406   -1.085513
      4          1           0        4.004925   -0.407744   -2.080079
      5          1           0        4.104476   -1.920739   -1.184924
      6          1           0        4.960434   -0.528657   -0.589938
      7          7           0        1.579642   -1.133604   -0.721271
      8          1           0        2.970296   -0.812471    0.770568
      9          1           0        1.561804   -1.192766   -1.731419
     10          1           0        1.544118   -2.082868   -0.378385
     11          8           0        3.469203    1.876599   -0.179071
     12          1           0        4.332425    1.505294   -0.373765
     13          8           0        1.372943    1.372202    0.067523
     14         29           0       -0.014515   -0.087723   -0.000897
     15         17           0        0.141526   -1.010170    2.273108
     16          6           0       -2.575438    0.931819   -0.072404
     17          6           0       -2.723261   -0.259235   -0.988288
     18          6           0       -4.099823   -0.889388   -1.048684
     19          1           0       -4.325049   -1.428755   -0.133354
     20          1           0       -4.137508   -1.582011   -1.883514
     21          1           0       -4.858637   -0.130638   -1.200236
     22          7           0       -1.638923   -1.178716   -0.611976
     23          1           0       -2.460829    0.138834   -1.968405
     24          1           0       -1.900639   -1.711168    0.208643
     25          1           0       -1.481939   -1.848572   -1.350881
     26          8           0       -3.658745    1.586451    0.205851
     27          1           0       -3.465327    2.360585    0.747174
     28          8           0       -1.472391    1.274489    0.330034
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9077952      0.2955552      0.2869198
 Leave Link  202 at Tue Jul  6 17:27:57 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.7316322030 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.60D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    296.101 Ang**2
 GePol: Cavity volume                                =    305.715 Ang**3
 Leave Link  301 at Tue Jul  6 17:27:57 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.30D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 17:27:59 2021, MaxMem=  4294967296 cpu:        36.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 17:28:00 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.993469    0.113711   -0.009262   -0.001801 Ang=  13.10 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05247307617    
 Leave Link  401 at Tue Jul  6 17:28:25 2021, MaxMem=  4294967296 cpu:       355.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for    479.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.63D-15 for   1616    123.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for    132.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.79D-09 for   1564   1546.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.77D-15 for    163.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.35D-15 for   1549    638.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.44D-15 for    301.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.68D-16 for   2121    642.
 E= -2747.53656604297    
 DIIS: error= 1.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.53656604297     IErMin= 1 ErrMin= 1.39D-02
 ErrMax= 1.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-01 BMatP= 2.63D-01
 IDIUse=3 WtCom= 8.61D-01 WtEn= 1.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.09D-01 MaxDP=1.63D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.70D-02    CP:  2.01D+00
 E= -2745.30686016219     Delta-E=        2.229705880780 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.74D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.53656604297     IErMin= 1 ErrMin= 1.39D-02
 ErrMax= 5.74D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.89D+01 BMatP= 2.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.986D+00 0.136D-01
 Coeff:      0.986D+00 0.136D-01
 Gap=     0.153 Goal=   None    Shift=    0.000
 Gap=     0.391 Goal=   None    Shift=    0.000
 RMSDP=1.66D-01 MaxDP=2.77D+01 DE= 2.23D+00 OVMax= 4.31D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.66D-03    CP:  1.02D+00 -1.87D-02
 E= -2747.58338740002     Delta-E=       -2.276527237830 Rises=F Damp=F
 DIIS: error= 1.86D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58338740002     IErMin= 3 ErrMin= 1.86D-03
 ErrMax= 1.86D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-02 BMatP= 2.63D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-01 0.213D-01 0.102D+01
 Coeff:     -0.413D-01 0.213D-01 0.102D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=2.13D-03 MaxDP=2.86D-01 DE=-2.28D+00 OVMax= 1.26D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.12D-03    CP:  1.04D+00 -2.84D-03  1.04D+00
 E= -2747.58624625720     Delta-E=       -0.002858857176 Rises=F Damp=F
 DIIS: error= 3.26D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58624625720     IErMin= 4 ErrMin= 3.26D-04
 ErrMax= 3.26D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.23D-04 BMatP= 1.49D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-01 0.199D-02 0.170D+00 0.846D+00
 Coeff:     -0.178D-01 0.199D-02 0.170D+00 0.846D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.66D-04 MaxDP=2.27D-02 DE=-2.86D-03 OVMax= 4.16D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.48D-04    CP:  1.04D+00 -3.39D-03  1.05D+00  1.05D+00
 E= -2747.58638387782     Delta-E=       -0.000137620628 Rises=F Damp=F
 DIIS: error= 2.73D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58638387782     IErMin= 5 ErrMin= 2.73D-04
 ErrMax= 2.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.34D-04 BMatP= 9.23D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.562D-02-0.129D-02 0.450D-02 0.435D+00 0.567D+00
 Coeff:     -0.562D-02-0.129D-02 0.450D-02 0.435D+00 0.567D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=1.47D-02 DE=-1.38D-04 OVMax= 1.87D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  1.04D+00 -4.13D-03  1.05D+00  1.04D+00  8.16D-01
 E= -2747.58648774264     Delta-E=       -0.000103864817 Rises=F Damp=F
 DIIS: error= 6.05D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58648774264     IErMin= 6 ErrMin= 6.05D-05
 ErrMax= 6.05D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-05 BMatP= 5.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-02-0.626D-03-0.151D-02 0.313D-01 0.138D+00 0.834D+00
 Coeff:     -0.130D-02-0.626D-03-0.151D-02 0.313D-01 0.138D+00 0.834D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.96D-05 MaxDP=6.28D-03 DE=-1.04D-04 OVMax= 1.10D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.38D-05    CP:  1.04D+00 -4.74D-03  1.05D+00  1.02D+00  7.76D-01
                    CP:  1.08D+00
 E= -2747.58649713394     Delta-E=       -0.000009391303 Rises=F Damp=F
 DIIS: error= 5.12D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58649713394     IErMin= 7 ErrMin= 5.12D-05
 ErrMax= 5.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.34D-06 BMatP= 2.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-04-0.842D-04-0.356D-03-0.497D-01-0.268D-01 0.351D+00
 Coeff-Com:  0.726D+00
 Coeff:      0.413D-04-0.842D-04-0.356D-03-0.497D-01-0.268D-01 0.351D+00
 Coeff:      0.726D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.31D-05 MaxDP=3.71D-03 DE=-9.39D-06 OVMax= 9.54D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  1.04D+00 -4.92D-03  1.05D+00  1.02D+00  7.83D-01
                    CP:  1.13D+00  1.20D+00
 E= -2747.58650154060     Delta-E=       -0.000004406657 Rises=F Damp=F
 DIIS: error= 5.37D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58650154060     IErMin= 7 ErrMin= 5.12D-05
 ErrMax= 5.37D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.15D-06 BMatP= 7.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-03 0.522D-04-0.111D-02-0.118D-01-0.175D-01-0.254D-01
 Coeff-Com:  0.181D+00 0.874D+00
 Coeff:      0.191D-03 0.522D-04-0.111D-02-0.118D-01-0.175D-01-0.254D-01
 Coeff:      0.181D+00 0.874D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=1.91D-03 DE=-4.41D-06 OVMax= 1.04D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.25D-05    CP:  1.04D+00 -4.95D-03  1.05D+00  1.02D+00  7.95D-01
                    CP:  1.16D+00  1.30D+00  1.40D+00
 E= -2747.58650465353     Delta-E=       -0.000003112933 Rises=F Damp=F
 DIIS: error= 4.75D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58650465353     IErMin= 9 ErrMin= 4.75D-05
 ErrMax= 4.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-06 BMatP= 2.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.935D-05 0.299D-04 0.976D-03 0.149D-01 0.867D-02-0.122D+00
 Coeff-Com: -0.276D+00-0.582D-01 0.143D+01
 Coeff:     -0.935D-05 0.299D-04 0.976D-03 0.149D-01 0.867D-02-0.122D+00
 Coeff:     -0.276D+00-0.582D-01 0.143D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.96D-05 MaxDP=3.14D-03 DE=-3.11D-06 OVMax= 1.78D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.41D-06    CP:  1.04D+00 -5.02D-03  1.05D+00  1.02D+00  8.07D-01
                    CP:  1.22D+00  1.49D+00  2.10D+00  2.42D+00
 E= -2747.58650913720     Delta-E=       -0.000004483666 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58650913720     IErMin=10 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.07D-06 BMatP= 1.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-03-0.440D-04 0.274D-02 0.397D-02 0.116D-01 0.418D-01
 Coeff-Com: -0.173D+00-0.971D+00-0.150D+00 0.223D+01
 Coeff:     -0.206D-03-0.440D-04 0.274D-02 0.397D-02 0.116D-01 0.418D-01
 Coeff:     -0.173D+00-0.971D+00-0.150D+00 0.223D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.35D-05 MaxDP=6.95D-03 DE=-4.48D-06 OVMax= 3.93D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.76D-05    CP:  1.04D+00 -5.16D-03  1.05D+00  1.01D+00  8.31D-01
                    CP:  1.33D+00  1.86D+00  3.00D+00  3.00D+00  2.72D+00
 E= -2747.58651628071     Delta-E=       -0.000007143512 Rises=F Damp=F
 DIIS: error= 2.40D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58651628071     IErMin=11 ErrMin= 2.40D-05
 ErrMax= 2.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.48D-07 BMatP= 1.07D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.853D-04-0.359D-04-0.155D-02-0.260D-02 0.878D-02 0.112D+00
 Coeff-Com:  0.141D+00-0.286D+00-0.122D+01 0.831D+00 0.142D+01
 Coeff:     -0.853D-04-0.359D-04-0.155D-02-0.260D-02 0.878D-02 0.112D+00
 Coeff:      0.141D+00-0.286D+00-0.122D+01 0.831D+00 0.142D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.03D-05 MaxDP=6.62D-03 DE=-7.14D-06 OVMax= 3.83D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  1.04D+00 -5.19D-03  1.04D+00  1.01D+00  8.55D-01
                    CP:  1.41D+00  2.15D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00
 E= -2747.58651993864     Delta-E=       -0.000003657928 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58651993864     IErMin=12 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D-07 BMatP= 5.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-04-0.251D-06-0.261D-02-0.387D-03 0.464D-02 0.462D-01
 Coeff-Com:  0.128D+00 0.180D+00-0.577D+00-0.329D+00 0.671D+00 0.880D+00
 Coeff:      0.380D-04-0.251D-06-0.261D-02-0.387D-03 0.464D-02 0.462D-01
 Coeff:      0.128D+00 0.180D+00-0.577D+00-0.329D+00 0.671D+00 0.880D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=2.97D-03 DE=-3.66D-06 OVMax= 1.67D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.55D-06    CP:  1.04D+00 -5.19D-03  1.04D+00  1.02D+00  8.69D-01
                    CP:  1.45D+00  2.27D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.87D+00  1.46D+00
 E= -2747.58652058114     Delta-E=       -0.000000642500 Rises=F Damp=F
 DIIS: error= 7.94D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58652058114     IErMin=13 ErrMin= 7.94D-06
 ErrMax= 7.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.95D-08 BMatP= 1.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.420D-04 0.631D-05-0.803D-03 0.921D-03 0.862D-03-0.704D-02
 Coeff-Com:  0.671D-02 0.100D+00 0.894D-01-0.244D+00-0.144D+00 0.245D+00
 Coeff-Com:  0.952D+00
 Coeff:      0.420D-04 0.631D-05-0.803D-03 0.921D-03 0.862D-03-0.704D-02
 Coeff:      0.671D-02 0.100D+00 0.894D-01-0.244D+00-0.144D+00 0.245D+00
 Coeff:      0.952D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.53D-06 MaxDP=1.12D-03 DE=-6.42D-07 OVMax= 5.58D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.09D-06    CP:  1.04D+00 -5.16D-03  1.04D+00  1.02D+00  8.73D-01
                    CP:  1.47D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.61D+00  1.17D+00
 E= -2747.58652069247     Delta-E=       -0.000000111333 Rises=F Damp=F
 DIIS: error= 6.63D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58652069247     IErMin=14 ErrMin= 6.63D-06
 ErrMax= 6.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-08 BMatP= 4.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-05 0.262D-05 0.477D-03-0.152D-04-0.937D-03-0.114D-01
 Coeff-Com: -0.329D-01-0.395D-01 0.173D+00 0.545D-01-0.226D+00-0.188D+00
 Coeff-Com:  0.311D+00 0.960D+00
 Coeff:      0.508D-05 0.262D-05 0.477D-03-0.152D-04-0.937D-03-0.114D-01
 Coeff:     -0.329D-01-0.395D-01 0.173D+00 0.545D-01-0.226D+00-0.188D+00
 Coeff:      0.311D+00 0.960D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.23D-06 MaxDP=4.82D-04 DE=-1.11D-07 OVMax= 2.55D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  1.04D+00 -5.15D-03  1.04D+00  1.02D+00  8.75D-01
                    CP:  1.47D+00  2.32D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00  1.31D+00  1.86D+00
 E= -2747.58652074184     Delta-E=       -0.000000049364 Rises=F Damp=F
 DIIS: error= 5.53D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58652074184     IErMin=15 ErrMin= 5.53D-06
 ErrMax= 5.53D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-08 BMatP= 2.42D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-04-0.192D-05 0.587D-03-0.378D-03-0.758D-03-0.256D-02
 Coeff-Com: -0.171D-01-0.562D-01 0.306D-01 0.127D+00-0.219D-01-0.196D+00
 Coeff-Com: -0.343D+00 0.368D+00 0.111D+01
 Coeff:     -0.171D-04-0.192D-05 0.587D-03-0.378D-03-0.758D-03-0.256D-02
 Coeff:     -0.171D-01-0.562D-01 0.306D-01 0.127D+00-0.219D-01-0.196D+00
 Coeff:     -0.343D+00 0.368D+00 0.111D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.53D-06 MaxDP=3.50D-04 DE=-4.94D-08 OVMax= 2.26D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.04D+00 -5.14D-03  1.04D+00  1.02D+00  8.76D-01
                    CP:  1.48D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.72D+00  1.37D+00  2.66D+00  1.71D+00
 E= -2747.58652078567     Delta-E=       -0.000000043829 Rises=F Damp=F
 DIIS: error= 4.58D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58652078567     IErMin=16 ErrMin= 4.58D-06
 ErrMax= 4.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.80D-09 BMatP= 1.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-05-0.264D-06-0.439D-03-0.203D-03 0.427D-03 0.730D-02
 Coeff-Com:  0.337D-01 0.759D-01-0.137D+00-0.139D+00 0.189D+00 0.254D+00
 Coeff-Com: -0.906D-01-0.982D+00-0.500D+00 0.229D+01
 Coeff:     -0.160D-05-0.264D-06-0.439D-03-0.203D-03 0.427D-03 0.730D-02
 Coeff:      0.337D-01 0.759D-01-0.137D+00-0.139D+00 0.189D+00 0.254D+00
 Coeff:     -0.906D-01-0.982D+00-0.500D+00 0.229D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.09D-06 MaxDP=5.29D-04 DE=-4.38D-08 OVMax= 3.29D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.31D-06    CP:  1.04D+00 -5.13D-03  1.04D+00  1.02D+00  8.74D-01
                    CP:  1.48D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00  1.43D+00  3.00D+00  2.79D+00
                    CP:  3.00D+00
 E= -2747.58652084123     Delta-E=       -0.000000055568 Rises=F Damp=F
 DIIS: error= 2.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58652084123     IErMin=17 ErrMin= 2.72D-06
 ErrMax= 2.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-09 BMatP= 9.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.996D-05 0.191D-06-0.567D-03 0.419D-03 0.951D-03 0.293D-02
 Coeff-Com:  0.210D-01 0.682D-01-0.591D-01-0.139D+00 0.722D-01 0.214D+00
 Coeff-Com:  0.203D+00-0.592D+00-0.932D+00 0.778D+00 0.136D+01
 Coeff:      0.996D-05 0.191D-06-0.567D-03 0.419D-03 0.951D-03 0.293D-02
 Coeff:      0.210D-01 0.682D-01-0.591D-01-0.139D+00 0.722D-01 0.214D+00
 Coeff:      0.203D+00-0.592D+00-0.932D+00 0.778D+00 0.136D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.91D-06 MaxDP=4.77D-04 DE=-5.56D-08 OVMax= 2.87D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.49D-06    CP:  1.04D+00 -5.10D-03  1.04D+00  1.02D+00  8.72D-01
                    CP:  1.48D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00  1.34D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.33D+00
 E= -2747.58652086782     Delta-E=       -0.000000026583 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58652086782     IErMin=18 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-09 BMatP= 4.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-05-0.216D-07 0.634D-04 0.150D-03 0.550D-04-0.210D-02
 Coeff-Com: -0.915D-02-0.180D-01 0.382D-01 0.324D-01-0.551D-01-0.618D-01
 Coeff-Com:  0.585D-01 0.268D+00 0.547D-01-0.732D+00 0.198D+00 0.123D+01
 Coeff:      0.200D-05-0.216D-07 0.634D-04 0.150D-03 0.550D-04-0.210D-02
 Coeff:     -0.915D-02-0.180D-01 0.382D-01 0.324D-01-0.551D-01-0.618D-01
 Coeff:      0.585D-01 0.268D+00 0.547D-01-0.732D+00 0.198D+00 0.123D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.24D-06 MaxDP=2.13D-04 DE=-2.66D-08 OVMax= 1.26D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.04D+00 -5.09D-03  1.04D+00  1.02D+00  8.72D-01
                    CP:  1.47D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.90D+00  1.28D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.86D+00  1.52D+00
 E= -2747.58652087250     Delta-E=       -0.000000004678 Rises=F Damp=F
 DIIS: error= 3.31D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58652087250     IErMin=19 ErrMin= 3.31D-07
 ErrMax= 3.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-05 0.169D-06 0.140D-03-0.160D-03-0.247D-03-0.369D-03
 Coeff-Com: -0.509D-02-0.184D-01 0.144D-01 0.366D-01-0.190D-01-0.545D-01
 Coeff-Com: -0.436D-01 0.166D+00 0.230D+00-0.263D+00-0.325D+00 0.145D+00
 Coeff-Com:  0.114D+01
 Coeff:     -0.178D-05 0.169D-06 0.140D-03-0.160D-03-0.247D-03-0.369D-03
 Coeff:     -0.509D-02-0.184D-01 0.144D-01 0.366D-01-0.190D-01-0.545D-01
 Coeff:     -0.436D-01 0.166D+00 0.230D+00-0.263D+00-0.325D+00 0.145D+00
 Coeff:      0.114D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.23D-07 MaxDP=9.25D-05 DE=-4.68D-09 OVMax= 3.85D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  1.04D+00 -5.09D-03  1.04D+00  1.02D+00  8.71D-01
                    CP:  1.48D+00  2.34D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.91D+00  1.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.67D+00  1.53D+00
 E= -2747.58652087311     Delta-E=       -0.000000000614 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58652087311     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.14D-11 BMatP= 2.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-06-0.120D-06 0.176D-04-0.414D-04-0.163D-04 0.449D-03
 Coeff-Com:  0.272D-03-0.262D-02-0.409D-02 0.594D-02 0.575D-02-0.399D-02
 Coeff-Com: -0.272D-01-0.983D-02 0.545D-01 0.956D-01-0.146D+00-0.248D+00
 Coeff-Com:  0.352D+00 0.927D+00
 Coeff:     -0.942D-06-0.120D-06 0.176D-04-0.414D-04-0.163D-04 0.449D-03
 Coeff:      0.272D-03-0.262D-02-0.409D-02 0.594D-02 0.575D-02-0.399D-02
 Coeff:     -0.272D-01-0.983D-02 0.545D-01 0.956D-01-0.146D+00-0.248D+00
 Coeff:      0.352D+00 0.927D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.19D-07 MaxDP=1.94D-05 DE=-6.14D-10 OVMax= 1.00D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58652087308     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 7.24D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58652087311     IErMin=20 ErrMin= 7.24D-08
 ErrMax= 7.24D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-11 BMatP= 8.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-06-0.402D-04 0.361D-04 0.735D-04 0.282D-03 0.176D-02
 Coeff-Com:  0.501D-02-0.590D-02-0.973D-02 0.772D-02 0.163D-01 0.640D-02
 Coeff-Com: -0.582D-01-0.598D-01 0.117D+00 0.642D-01-0.125D+00-0.277D+00
 Coeff-Com:  0.276D+00 0.104D+01
 Coeff:      0.394D-06-0.402D-04 0.361D-04 0.735D-04 0.282D-03 0.176D-02
 Coeff:      0.501D-02-0.590D-02-0.973D-02 0.772D-02 0.163D-01 0.640D-02
 Coeff:     -0.582D-01-0.598D-01 0.117D+00 0.642D-01-0.125D+00-0.277D+00
 Coeff:      0.276D+00 0.104D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.63D-05 DE= 3.00D-11 OVMax= 3.81D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00
 E= -2747.58652087321     Delta-E=       -0.000000000129 Rises=F Damp=F
 DIIS: error= 4.27D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58652087321     IErMin=20 ErrMin= 4.27D-08
 ErrMax= 4.27D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.16D-12 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-05 0.141D-04 0.102D-04-0.731D-04 0.981D-04 0.933D-03
 Coeff-Com:  0.227D-03-0.194D-02-0.178D-03 0.192D-02 0.474D-02-0.537D-02
 Coeff-Com: -0.131D-01-0.274D-02 0.321D-01 0.224D-01-0.988D-01-0.106D+00
 Coeff-Com:  0.154D+00 0.101D+01
 Coeff:     -0.570D-05 0.141D-04 0.102D-04-0.731D-04 0.981D-04 0.933D-03
 Coeff:      0.227D-03-0.194D-02-0.178D-03 0.192D-02 0.474D-02-0.537D-02
 Coeff:     -0.131D-01-0.274D-02 0.321D-01 0.224D-01-0.988D-01-0.106D+00
 Coeff:      0.154D+00 0.101D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.51D-08 MaxDP=1.78D-05 DE=-1.29D-10 OVMax= 9.62D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.34D-08    CP:  1.00D+00  1.08D+00
 E= -2747.58652087310     Delta-E=        0.000000000108 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58652087321     IErMin=20 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-12 BMatP= 3.16D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-05-0.574D-05-0.307D-04-0.389D-04 0.610D-04 0.284D-03
 Coeff-Com: -0.169D-03-0.379D-03-0.231D-03 0.147D-02 0.386D-02 0.119D-02
 Coeff-Com: -0.144D-01 0.197D-02 0.244D-01 0.175D-01-0.709D-01-0.150D+00
 Coeff-Com:  0.211D+00 0.974D+00
 Coeff:     -0.269D-05-0.574D-05-0.307D-04-0.389D-04 0.610D-04 0.284D-03
 Coeff:     -0.169D-03-0.379D-03-0.231D-03 0.147D-02 0.386D-02 0.119D-02
 Coeff:     -0.144D-01 0.197D-02 0.244D-01 0.175D-01-0.709D-01-0.150D+00
 Coeff:      0.211D+00 0.974D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=3.60D-06 DE= 1.08D-10 OVMax= 6.55D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.19D+00  1.16D+00
 E= -2747.58652087305     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 3.15D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58652087321     IErMin=20 ErrMin= 3.15D-08
 ErrMax= 3.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.41D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-05 0.134D-04 0.425D-05-0.523D-04-0.161D-03 0.121D-03
 Coeff-Com:  0.225D-03-0.319D-04-0.762D-03 0.573D-03 0.190D-02 0.571D-03
 Coeff-Com: -0.601D-02-0.246D-02 0.240D-01 0.149D-01-0.638D-01-0.219D+00
 Coeff-Com:  0.213D+00 0.104D+01
 Coeff:      0.129D-05 0.134D-04 0.425D-05-0.523D-04-0.161D-03 0.121D-03
 Coeff:      0.225D-03-0.319D-04-0.762D-03 0.573D-03 0.190D-02 0.571D-03
 Coeff:     -0.601D-02-0.246D-02 0.240D-01 0.149D-01-0.638D-01-0.219D+00
 Coeff:      0.213D+00 0.104D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.54D-06 DE= 5.18D-11 OVMax= 6.49D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.27D-09    CP:  1.00D+00  1.24D+00  1.17D+00  1.58D+00
 E= -2747.58652087309     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 2.69D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58652087321     IErMin=20 ErrMin= 2.69D-08
 ErrMax= 2.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.37D-13 BMatP= 5.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.995D-05 0.145D-04-0.206D-04-0.105D-03 0.930D-04 0.151D-03
 Coeff-Com:  0.590D-05-0.818D-03-0.141D-02-0.190D-05 0.617D-02-0.189D-02
 Coeff-Com: -0.110D-01-0.508D-02 0.327D-01 0.587D-01-0.111D+00-0.415D+00
 Coeff-Com:  0.978D-01 0.135D+01
 Coeff:      0.995D-05 0.145D-04-0.206D-04-0.105D-03 0.930D-04 0.151D-03
 Coeff:      0.590D-05-0.818D-03-0.141D-02-0.190D-05 0.617D-02-0.189D-02
 Coeff:     -0.110D-01-0.508D-02 0.327D-01 0.587D-01-0.111D+00-0.415D+00
 Coeff:      0.978D-01 0.135D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.33D-06 DE=-3.82D-11 OVMax= 8.11D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.96D-09    CP:  1.00D+00  1.18D+00  1.22D+00  1.86D+00  1.73D+00
 E= -2747.58652087322     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 2.15D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58652087322     IErMin=20 ErrMin= 2.15D-08
 ErrMax= 2.15D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-13 BMatP= 3.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-04 0.663D-04 0.683D-04-0.178D-03-0.155D-03 0.192D-03
 Coeff-Com:  0.108D-02-0.279D-03-0.228D-02-0.223D-02 0.617D-02 0.637D-02
 Coeff-Com: -0.185D-01-0.267D-01 0.331D-01 0.228D+00-0.621D-02-0.926D+00
 Coeff-Com: -0.590D+00 0.230D+01
 Coeff:      0.166D-04 0.663D-04 0.683D-04-0.178D-03-0.155D-03 0.192D-03
 Coeff:      0.108D-02-0.279D-03-0.228D-02-0.223D-02 0.617D-02 0.637D-02
 Coeff:     -0.185D-01-0.267D-01 0.331D-01 0.228D+00-0.621D-02-0.926D+00
 Coeff:     -0.590D+00 0.230D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.14D-08 MaxDP=2.41D-06 DE=-1.36D-10 OVMax= 1.42D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.65D-09    CP:  1.00D+00  1.08D+00  1.24D+00  2.27D+00  3.00D+00
                    CP:  2.73D+00
 E= -2747.58652087309     Delta-E=        0.000000000130 Rises=F Damp=F
 DIIS: error= 1.20D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58652087322     IErMin=20 ErrMin= 1.20D-08
 ErrMax= 1.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.55D-14 BMatP= 2.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.490D-04-0.695D-04-0.109D-03 0.112D-04 0.794D-03
 Coeff-Com:  0.905D-03-0.422D-03-0.508D-02 0.302D-02 0.966D-02-0.204D-02
 Coeff-Com: -0.316D-01-0.314D-01 0.157D+00 0.304D+00-0.401D+00-0.122D+01
 Coeff-Com:  0.838D+00 0.137D+01
 Coeff:      0.110D-04 0.490D-04-0.695D-04-0.109D-03 0.112D-04 0.794D-03
 Coeff:      0.905D-03-0.422D-03-0.508D-02 0.302D-02 0.966D-02-0.204D-02
 Coeff:     -0.316D-01-0.314D-01 0.157D+00 0.304D+00-0.401D+00-0.122D+01
 Coeff:      0.838D+00 0.137D+01
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.13D-06 DE= 1.30D-10 OVMax= 1.31D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.05D+00  1.22D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00
 E= -2747.58652087317     Delta-E=       -0.000000000073 Rises=F Damp=F
 DIIS: error= 3.36D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58652087322     IErMin=20 ErrMin= 3.36D-09
 ErrMax= 3.36D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-14 BMatP= 8.55D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.46D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.81D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.87D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.284D-04-0.151D-04 0.179D-03 0.381D-03-0.726D-03-0.374D-03
 Coeff-Com:  0.108D-02 0.344D-02-0.278D-02-0.169D-01-0.782D-02 0.923D-01
 Coeff-Com:  0.109D+00-0.207D+00-0.327D+00 0.366D+00 0.990D+00
 Coeff:     -0.284D-04-0.151D-04 0.179D-03 0.381D-03-0.726D-03-0.374D-03
 Coeff:      0.108D-02 0.344D-02-0.278D-02-0.169D-01-0.782D-02 0.923D-01
 Coeff:      0.109D+00-0.207D+00-0.327D+00 0.366D+00 0.990D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.57D-09 MaxDP=1.23D-06 DE=-7.28D-11 OVMax= 4.06D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.70D-09    CP:  1.00D+00  1.04D+00  1.27D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.44D+00  1.31D+00
 E= -2747.58652087312     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 1.08D-09 at cycle  29 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.58652087322     IErMin=18 ErrMin= 1.08D-09
 ErrMax= 1.08D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.62D-15 BMatP= 1.45D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.742D-05-0.753D-04-0.803D-04 0.181D-03 0.484D-03-0.669D-03
 Coeff-Com: -0.120D-02 0.211D-02 0.474D-02-0.256D-02-0.346D-01-0.133D-01
 Coeff-Com:  0.135D+00 0.133D+00-0.341D+00-0.667D-01 0.517D+00 0.667D+00
 Coeff:      0.742D-05-0.753D-04-0.803D-04 0.181D-03 0.484D-03-0.669D-03
 Coeff:     -0.120D-02 0.211D-02 0.474D-02-0.256D-02-0.346D-01-0.133D-01
 Coeff:      0.135D+00 0.133D+00-0.341D+00-0.667D-01 0.517D+00 0.667D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.00D-09 MaxDP=3.38D-07 DE= 5.00D-11 OVMax= 9.27D-08

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58652087     A.U. after   29 cycles
            NFock= 29  Conv=0.20D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739172400494D+03 PE=-9.636549303285D+03 EE= 2.585058749715D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 17:34:46 2021, MaxMem=  4294967296 cpu:      5319.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14482052D+03


 **** Warning!!: The largest beta MO coefficient is  0.14557142D+03

 Leave Link  801 at Tue Jul  6 17:34:46 2021, MaxMem=  4294967296 cpu:         5.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 17:34:49 2021, MaxMem=  4294967296 cpu:        42.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 17:34:50 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 17:40:08 2021, MaxMem=  4294967296 cpu:      4409.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 2.23D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.14D+01 7.65D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-01 8.14D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.97D-03 3.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-05 7.15D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.90D-07 4.24D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-09 3.35D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.67D-11 2.33D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.35D-13 2.10D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.35D-15 2.84D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.24D-16 2.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.41 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 18:02:15 2021, MaxMem=  4294967296 cpu:     18715.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Jul  6 18:02:35 2021, MaxMem=  4294967296 cpu:       277.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 18:02:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 18:06:30 2021, MaxMem=  4294967296 cpu:      3299.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.66464019D-01-1.08482724D+00-5.23825201D+00
 Polarizability= 1.83967993D+02-9.56197180D-01 1.45810902D+02
                -7.10614544D-02 3.44985311D+00 1.39451422D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000095133    0.001623877    0.000093961
      2        6           0.000128005   -0.000640320   -0.000083482
      3        6          -0.000213536    0.000107567   -0.000045887
      4        1           0.000122553    0.000331929   -0.000092113
      5        1           0.000031154    0.000003313    0.000112227
      6        1           0.000347862   -0.000950704   -0.000031834
      7        7           0.000987130   -0.000009954   -0.000821080
      8        1          -0.000110390   -0.000185270    0.000108108
      9        1          -0.000461910   -0.000410001    0.000655297
     10        1          -0.000054041   -0.000142644   -0.000183774
     11        8           0.000247757    0.000282122   -0.000052519
     12        1          -0.000399642    0.000518077    0.000075962
     13        8          -0.000710104   -0.001787291   -0.000746672
     14       29          -0.000041805    0.001915424    0.001907447
     15       17          -0.000260959    0.000118423    0.000336848
     16        6           0.000951534   -0.002537777   -0.000021168
     17        6          -0.001506543   -0.000534531   -0.000017706
     18        6           0.000422749    0.000797771   -0.000138779
     19        1           0.000454645   -0.000078189    0.000504198
     20        1           0.000113668    0.001191459    0.000393071
     21        1          -0.000024541   -0.000319330   -0.000419247
     22        7          -0.001350357   -0.000142043   -0.001062366
     23        1           0.001688853   -0.000321957    0.000152979
     24        1           0.000086353    0.000554764   -0.001457748
     25        1          -0.000664894   -0.000387542    0.000186885
     26        8           0.000222751   -0.001218984    0.000187516
     27        1          -0.000015952    0.000029390    0.000019078
     28        8          -0.000085472    0.002192422    0.000440798
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002537777 RMS     0.000755156
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 18:06:31 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001589690 RMS     0.000419284
 Search for a local minimum.
 Step number   9 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .41928D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.14D-03 DEPred=-5.19D-03 R= 9.90D-01
 TightC=F SS=  1.41D+00  RLast= 1.09D+00 DXNew= 5.0454D+00 3.2687D+00
 Trust test= 9.90D-01 RLast= 1.09D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00028   0.00054   0.00134   0.00227   0.00241
     Eigenvalues ---    0.00279   0.00369   0.00428   0.00884   0.01174
     Eigenvalues ---    0.01325   0.01399   0.01716   0.01866   0.02079
     Eigenvalues ---    0.02207   0.02798   0.02898   0.03108   0.03432
     Eigenvalues ---    0.03668   0.03957   0.04069   0.04321   0.04603
     Eigenvalues ---    0.04696   0.04759   0.04788   0.04910   0.04919
     Eigenvalues ---    0.05099   0.05322   0.05949   0.06311   0.06795
     Eigenvalues ---    0.07786   0.07986   0.08403   0.08954   0.09524
     Eigenvalues ---    0.11142   0.12617   0.13321   0.13538   0.14129
     Eigenvalues ---    0.16084   0.16166   0.16563   0.16840   0.17964
     Eigenvalues ---    0.19546   0.21116   0.23760   0.25218   0.29301
     Eigenvalues ---    0.30152   0.30984   0.31298   0.32525   0.33487
     Eigenvalues ---    0.33865   0.35748   0.35816   0.36032   0.36210
     Eigenvalues ---    0.36349   0.36873   0.37337   0.46809   0.47122
     Eigenvalues ---    0.47930   0.48026   0.50965   0.51759   0.55306
     Eigenvalues ---    0.56129   0.79788   0.82092
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8
 RFO step:  Lambda=-3.19868157D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.14D-03 SmlDif=  1.00D-05
 RMS Error=  0.6096473403D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.70143   -0.70143
 Iteration  1 RMS(Cart)=  0.18749795 RMS(Int)=  0.05363074
 Iteration  2 RMS(Cart)=  0.05579376 RMS(Int)=  0.01599539
 Iteration  3 RMS(Cart)=  0.01516981 RMS(Int)=  0.00642093
 Iteration  4 RMS(Cart)=  0.00116209 RMS(Int)=  0.00640665
 Iteration  5 RMS(Cart)=  0.00001492 RMS(Int)=  0.00640664
 Iteration  6 RMS(Cart)=  0.00000094 RMS(Int)=  0.00640664
 ITry= 1 IFail=0 DXMaxC= 1.10D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87006  -0.00104   0.00233  -0.00872   0.00960   2.87966
    R2        2.45725  -0.00025   0.00173  -0.00063   0.00110   2.45835
    R3        2.30740  -0.00027  -0.00182   0.00060   0.00624   2.31364
    R4        2.87302  -0.00004   0.00443  -0.00561  -0.00118   2.87184
    R5        2.78084  -0.00030   0.00120  -0.00374   0.00514   2.78598
    R6        2.05834  -0.00012   0.00024   0.00020   0.00044   2.05878
    R7        2.05254  -0.00029   0.00072  -0.00173  -0.00102   2.05152
    R8        2.04943  -0.00010  -0.00029  -0.00020  -0.00049   2.04894
    R9        2.05381  -0.00047   0.00135  -0.00171  -0.00036   2.05345
   R10        1.91247  -0.00010  -0.00036   0.00064   0.00028   1.91275
   R11        1.90847  -0.00002   0.00054  -0.00084  -0.00029   1.90818
   R12        3.85159  -0.00002  -0.00633   0.01985   0.00146   3.85305
   R13        1.81347   0.00036  -0.00086   0.00149   0.00063   1.81410
   R14        3.80821   0.00048   0.00604  -0.00197  -0.00599   3.80222
   R15        4.64671   0.00022  -0.01759  -0.00886  -0.02644   4.62027
   R16        3.87389   0.00034   0.00283  -0.02225  -0.00767   3.86622
   R17        3.82199   0.00075  -0.02593   0.01942   0.00225   3.82424
   R18        2.85299   0.00064   0.00725  -0.00852  -0.01725   2.83574
   R19        2.44902   0.00039   0.00211   0.00170   0.00381   2.45282
   R20        2.31142   0.00122  -0.00267   0.00207  -0.00887   2.30255
   R21        2.86321   0.00075   0.00767  -0.00156   0.00668   2.86989
   R22        4.03148   0.00002   0.02117  -0.01096   0.00787   4.03935
   R23        2.77915   0.00159   0.00304  -0.00431  -0.00655   2.77260
   R24        2.05968  -0.00010  -0.00057   0.00115   0.00058   2.06026
   R25        2.05231   0.00004   0.00063  -0.00019   0.00044   2.05275
   R26        2.05110  -0.00026   0.00517  -0.00768   0.00127   2.05238
   R27        2.04795  -0.00004  -0.00142   0.00082  -0.00060   2.04735
   R28        1.91359   0.00050  -0.00111   0.00286   0.00174   1.91533
   R29        1.90791   0.00004  -0.00019  -0.00014  -0.00033   1.90757
   R30        1.82212   0.00003  -0.00055   0.00001  -0.00054   1.82158
    A1        2.11068  -0.00072  -0.00163  -0.00502  -0.00827   2.10241
    A2        2.09844   0.00047   0.00671   0.00151   0.01094   2.10938
    A3        2.07274   0.00025  -0.00303   0.00251  -0.00223   2.07051
    A4        2.01755  -0.00020  -0.01330   0.00739  -0.00653   2.01102
    A5        1.85943   0.00027  -0.00341   0.00255   0.00428   1.86372
    A6        1.81313  -0.00023   0.01517  -0.01221   0.00058   1.81372
    A7        1.98989  -0.00018  -0.00045  -0.00251  -0.00645   1.98344
    A8        1.91066   0.00038   0.00360  -0.00068   0.00445   1.91511
    A9        1.85886  -0.00003   0.00089   0.00453   0.00511   1.86397
   A10        1.95521  -0.00027  -0.00784   0.00074  -0.00710   1.94811
   A11        1.90121  -0.00001   0.00182  -0.00147   0.00034   1.90154
   A12        1.94335   0.00039   0.00272   0.00357   0.00629   1.94964
   A13        1.89231   0.00002  -0.00007   0.00282   0.00274   1.89504
   A14        1.91073  -0.00026   0.00534  -0.00896  -0.00360   1.90713
   A15        1.85775   0.00014  -0.00175   0.00352   0.00175   1.85950
   A16        1.93283  -0.00013  -0.00625  -0.00422  -0.00405   1.92878
   A17        1.91158  -0.00009   0.00787  -0.00604   0.00839   1.91997
   A18        1.89997  -0.00011  -0.00750  -0.00443  -0.03314   1.86683
   A19        1.85805   0.00007  -0.00538   0.00055  -0.00843   1.84962
   A20        1.94872  -0.00006   0.00326  -0.02315  -0.01608   1.93264
   A21        1.91221   0.00032   0.00861   0.03824   0.05477   1.96697
   A22        1.98617  -0.00012   0.00043  -0.00149  -0.00107   1.98510
   A23        1.99773  -0.00039  -0.00055   0.00248  -0.02631   1.97142
   A24        1.41542  -0.00008  -0.00639  -0.00462   0.00908   1.42450
   A25        1.65562   0.00041  -0.01641   0.08457   0.07075   1.72638
   A26        1.81453  -0.00021   0.00304  -0.04004  -0.05361   1.76092
   A27        2.88493  -0.00089   0.00256  -0.13668  -0.14087   2.74407
   A28        1.76877  -0.00021  -0.02232  -0.05582  -0.07984   1.68893
   A29        2.79707   0.00019  -0.01768   0.10294   0.08919   2.88625
   A30        1.57359  -0.00044   0.00332   0.01159   0.04730   1.62088
   A31        1.69744   0.00006   0.04312  -0.04477  -0.00339   1.69405
   A32        1.71842   0.00038   0.00966   0.07949   0.09128   1.80970
   A33        1.40609   0.00050  -0.00344   0.00261  -0.02324   1.38285
   A34        2.03411   0.00023  -0.01114  -0.00910  -0.01335   2.02076
   A35        2.10472  -0.00036   0.01697   0.00909   0.01254   2.11726
   A36        2.14322   0.00014  -0.00573  -0.00051   0.00049   2.14371
   A37        2.02779  -0.00041  -0.02294  -0.01291  -0.02922   1.99857
   A38        2.51263  -0.00038  -0.00719   0.00443  -0.01351   2.49912
   A39        1.83985   0.00065  -0.00463   0.03195   0.01234   1.85219
   A40        1.80680  -0.00028   0.01701  -0.00493   0.01486   1.82166
   A41        2.00429   0.00017  -0.02623   0.00947  -0.01402   1.99027
   A42        1.91220  -0.00020   0.02465  -0.02311  -0.00132   1.91087
   A43        1.78083  -0.00023  -0.03606  -0.05539  -0.08505   1.69578
   A44        1.57951   0.00017   0.04679   0.02889   0.07690   1.65641
   A45        1.85554   0.00006   0.02189  -0.00028   0.02382   1.87936
   A46        1.94054   0.00018  -0.00677   0.00138  -0.00453   1.93601
   A47        1.92894   0.00021   0.00551  -0.00707  -0.00108   1.92786
   A48        1.90089  -0.00016  -0.00708   0.00714   0.00182   1.90271
   A49        1.89691  -0.00018   0.00070  -0.00028   0.00035   1.89727
   A50        1.89115   0.00027  -0.00006   0.00190   0.00288   1.89403
   A51        1.90476  -0.00040   0.02377   0.01321   0.04734   1.95210
   A52        1.81632   0.00001   0.01820  -0.02152  -0.00406   1.81226
   A53        2.03538   0.00018  -0.03175   0.01002  -0.02770   2.00768
   A54        1.92362   0.00032  -0.01425   0.01047  -0.00759   1.91603
   A55        1.92004   0.00018   0.00726  -0.00884  -0.00401   1.91603
   A56        1.85919  -0.00027  -0.00424  -0.00374  -0.00624   1.85295
   A57        1.93736  -0.00003  -0.00067  -0.00097  -0.00164   1.93572
   A58        1.99053   0.00004   0.01449   0.00414   0.02964   2.02017
    D1       -0.51239  -0.00060  -0.03481  -0.01886  -0.05308  -0.56547
    D2       -2.74296  -0.00043  -0.02101  -0.02317  -0.04319  -2.78615
    D3        1.58106  -0.00040  -0.02706  -0.02405  -0.05081   1.53025
    D4        2.68539  -0.00079  -0.06563   0.00188  -0.06318   2.62221
    D5        0.45482  -0.00062  -0.05183  -0.00243  -0.05329   0.40153
    D6       -1.50435  -0.00059  -0.05788  -0.00331  -0.06091  -1.56526
    D7        0.09247  -0.00057  -0.04022   0.01875  -0.02140   0.07107
    D8       -3.10449  -0.00037  -0.00930  -0.00172  -0.01110  -3.11559
    D9       -0.11664   0.00076   0.11839   0.01052   0.13071   0.01407
   D10        3.07993   0.00060   0.08817   0.03105   0.12100  -3.08226
   D11       -0.95116  -0.00026   0.00302  -0.07963  -0.07878  -1.02994
   D12       -3.04454  -0.00012   0.00685  -0.08264  -0.07796  -3.12251
   D13        1.19515  -0.00051   0.00629  -0.08813  -0.08403   1.11112
   D14        1.21274  -0.00022  -0.01396  -0.07189  -0.08395   1.12879
   D15       -0.88064  -0.00007  -0.01013  -0.07490  -0.08314  -0.96377
   D16       -2.92413  -0.00047  -0.01068  -0.08039  -0.08920  -3.01333
   D17       -2.99054  -0.00011  -0.01058  -0.06823  -0.07852  -3.06906
   D18        1.19927   0.00004  -0.00676  -0.07124  -0.07771   1.12156
   D19       -0.84423  -0.00036  -0.00731  -0.07674  -0.08377  -0.92800
   D20        1.60894   0.00003  -0.04495  -0.03881  -0.08420   1.52475
   D21       -2.63024  -0.00001  -0.05041  -0.04430  -0.09183  -2.72207
   D22       -0.53983   0.00026  -0.03973  -0.00404  -0.04053  -0.58036
   D23       -0.63783   0.00021  -0.02408  -0.04879  -0.07431  -0.71214
   D24        1.40617   0.00017  -0.02954  -0.05428  -0.08195   1.32423
   D25       -2.78661   0.00044  -0.01886  -0.01401  -0.03065  -2.81725
   D26       -2.74687  -0.00013  -0.02893  -0.04956  -0.07948  -2.82635
   D27       -0.70286  -0.00017  -0.03439  -0.05505  -0.08712  -0.78998
   D28        1.38754   0.00010  -0.02372  -0.01478  -0.03582   1.35172
   D29        0.40933  -0.00002   0.07487   0.00616   0.08210   0.49143
   D30       -1.34905   0.00025   0.09571   0.07513   0.17205  -1.17700
   D31       -3.07220   0.00011   0.05484   0.10418   0.16684  -2.90536
   D32        1.35435   0.00006   0.05343   0.44373   0.48584   1.84019
   D33       -1.72990   0.00025   0.08582   0.02979   0.11868  -1.61122
   D34        2.79491   0.00053   0.10666   0.09876   0.20863   3.00354
   D35        1.07176   0.00038   0.06579   0.12781   0.20342   1.27518
   D36       -0.78487   0.00034   0.06438   0.46736   0.52242  -0.26246
   D37        2.49935  -0.00001   0.08509   0.01894   0.10422   2.60357
   D38        0.74097   0.00027   0.10593   0.08791   0.19417   0.93514
   D39       -0.98218   0.00012   0.06506   0.11696   0.18897  -0.79321
   D40       -2.83881   0.00008   0.06365   0.45651   0.50796  -2.33085
   D41       -0.17289  -0.00046  -0.10853  -0.00969  -0.12109  -0.29398
   D42        1.45397  -0.00002  -0.12372   0.08468  -0.03646   1.41751
   D43       -2.03447   0.00026  -0.08552   0.05605  -0.02331  -2.05778
   D44       -3.10726   0.00027  -0.11382   0.16630   0.05943  -3.04782
   D45       -2.48818   0.00050  -0.02631   0.13483   0.10969  -2.37850
   D46        1.74170   0.00031  -0.02945   0.12785   0.09811   1.83981
   D47       -0.29985   0.00054  -0.02004   0.14197   0.12274  -0.17712
   D48       -0.69469  -0.00017  -0.05484   0.09512   0.03703  -0.65766
   D49       -2.74799  -0.00035  -0.05798   0.08813   0.02545  -2.72254
   D50        1.49364  -0.00012  -0.04857   0.10225   0.05008   1.54372
   D51        2.10425   0.00010  -0.02089   0.06490   0.04577   2.15002
   D52        0.05094  -0.00009  -0.02403   0.05792   0.03419   0.08514
   D53       -1.99061   0.00014  -0.01462   0.07204   0.05882  -1.93179
   D54        0.40394  -0.00034  -0.02386  -0.02317  -0.04567   0.35827
   D55       -1.64936  -0.00052  -0.02700  -0.03015  -0.05725  -1.70661
   D56        2.59227  -0.00029  -0.01759  -0.01603  -0.03262   2.55965
   D57        1.79319  -0.00025  -0.01626  -0.37108  -0.37241   1.42078
   D58        2.72174  -0.00018  -0.03832   0.05072   0.00927   2.73100
   D59       -1.79005  -0.00045  -0.06009  -0.00135  -0.05727  -1.84732
   D60       -0.11433  -0.00038  -0.01797  -0.05881  -0.07962  -0.19395
   D61       -0.40445  -0.00016  -0.14549  -0.12622  -0.27146  -0.67591
   D62       -0.23166  -0.00043  -0.22172  -0.21538  -0.43790  -0.66956
   D63       -2.64544  -0.00064  -0.08624  -0.15636  -0.24195  -2.88738
   D64        1.69223  -0.00083  -0.11510  -0.16584  -0.27919   1.41304
   D65        2.78690  -0.00048  -0.14737  -0.11480  -0.26499   2.52191
   D66        2.95970  -0.00075  -0.22360  -0.20395  -0.43143   2.52826
   D67        0.54592  -0.00096  -0.08812  -0.14493  -0.23548   0.31044
   D68       -1.39960  -0.00116  -0.11697  -0.15442  -0.27273  -1.67233
   D69       -3.07748  -0.00020  -0.00760   0.01799   0.00912  -3.06835
   D70        0.01316   0.00012  -0.00494   0.00658   0.00291   0.01607
   D71       -0.21832   0.00087   0.06029   0.13305   0.19980  -0.01852
   D72        2.97623   0.00052   0.05840   0.14544   0.20709  -3.09986
   D73       -1.25654  -0.00008   0.08112   0.11914   0.20400  -1.05254
   D74        0.85167  -0.00004   0.08124   0.11495   0.20072   1.05239
   D75        0.90142   0.00064   0.02617   0.16168   0.18429   1.08571
   D76        3.00963   0.00067   0.02629   0.15749   0.18101  -3.09255
   D77        2.98770   0.00068   0.05549   0.15073   0.20457  -3.09091
   D78       -1.18727   0.00072   0.05561   0.14654   0.20129  -0.98598
   D79       -0.57275   0.00055   0.06145   0.07588   0.13522  -0.43753
   D80        1.41167   0.00050   0.08875   0.06315   0.15281   1.56448
   D81       -2.82649   0.00048   0.07942   0.05952   0.13838  -2.68811
   D82       -2.82768   0.00042   0.11815   0.05976   0.17369  -2.65399
   D83       -0.84326   0.00038   0.14546   0.04702   0.19128  -0.65199
   D84        1.20177   0.00036   0.13613   0.04340   0.17684   1.37861
   D85        2.98053   0.00065   0.13213   0.09699   0.22627  -3.07638
   D86       -1.31824   0.00061   0.15944   0.08426   0.24386  -1.07438
   D87        0.72680   0.00058   0.15011   0.08063   0.22943   0.95622
   D88        1.33799   0.00052   0.08696   0.08331   0.16714   1.50513
   D89       -2.96078   0.00048   0.11427   0.07057   0.18473  -2.77605
   D90       -0.91575   0.00046   0.10494   0.06695   0.17030  -0.74545
         Item               Value     Threshold  Converged?
 Maximum Force            0.001590     0.000450     NO 
 RMS     Force            0.000419     0.000300     NO 
 Maximum Displacement     1.100914     0.001800     NO 
 RMS     Displacement     0.220826     0.001200     NO 
 Predicted change in Energy=-2.688665D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 18:06:36 2021, MaxMem=  4294967296 cpu:        78.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.484853   -0.635559    0.918312
      2          6           0       -2.815324   -0.095068   -0.467612
      3          6           0       -4.067453   -0.672711   -1.106386
      4          1           0       -4.000908   -1.751001   -1.213305
      5          1           0       -4.194713   -0.235220   -2.090263
      6          1           0       -4.959899   -0.422989   -0.538972
      7          7           0       -1.602420   -0.260141   -1.289263
      8          1           0       -2.944127    0.974876   -0.307773
      9          1           0       -1.586185   -1.177166   -1.717418
     10          1           0       -1.608594    0.402307   -2.051331
     11          8           0       -3.436053   -0.988308    1.732644
     12          1           0       -4.314271   -0.930167    1.349352
     13          8           0       -1.325578   -0.702038    1.306434
     14         29           0       -0.004421   -0.015263   -0.046792
     15         17           0       -0.280103    2.360364    0.461269
     16          6           0        2.627624   -0.741695    0.469867
     17          6           0        2.697824   -0.582707   -1.020645
     18          6           0        4.006136   -0.005194   -1.531711
     19          1           0        4.180574    0.984586   -1.119533
     20          1           0        3.966218    0.064486   -2.614809
     21          1           0        4.835514   -0.646478   -1.258460
     22          7           0        1.512378    0.192154   -1.404019
     23          1           0        2.571320   -1.594323   -1.406986
     24          1           0        1.726840    1.182423   -1.378354
     25          1           0        1.262135   -0.016553   -2.359422
     26          8           0        3.719943   -1.139464    1.047244
     27          1           0        3.578923   -1.280309    1.990353
     28          8           0        1.586434   -0.563905    1.077279
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523853   0.000000
     3  C    2.570098   1.519713   0.000000
     4  H    2.843665   2.168820   1.085619   0.000000
     5  H    3.483593   2.134327   1.084255   1.761876   0.000000
     6  H    2.880054   2.170673   1.086637   1.771441   1.739905
     7  N    2.406869   1.474279   2.506002   2.825098   2.713339
     8  H    2.075504   1.089458   2.148065   3.060585   2.491098
     9  H    2.836903   2.060033   2.604712   2.532648   2.798338
    10  H    3.265543   2.052254   2.845095   3.325986   2.663826
    11  O    1.300903   2.454446   2.925466   3.095057   3.969549
    12  H    1.902461   2.499117   2.481501   2.709091   3.511152
    13  O    1.224327   2.394785   3.652456   3.821884   4.470728
    14  Cu   2.732898   2.843349   4.250082   4.510593   4.667194
    15  Cl   3.747715   3.649564   5.099128   5.792402   5.345236
    16  C    5.133204   5.560816   6.878472   6.912973   7.304455
    17  C    5.533759   5.562234   6.766419   6.802576   6.983688
    18  C    6.966556   6.904542   8.112294   8.201340   8.223066
    19  H    7.155809   7.108674   8.412892   8.627218   8.519136
    20  H    7.388459   7.115141   8.207233   8.290676   8.183262
    21  H    7.637161   7.711344   8.904304   8.905300   9.077777
    22  N    4.696401   4.437157   5.654298   5.848807   5.764067
    23  H    5.647223   5.669755   6.709175   6.576948   6.934928
    24  H    5.130117   4.805486   6.090100   6.437338   6.130361
    25  H    5.016635   4.495640   5.514086   5.658756   5.467856
    26  O    6.226559   6.789350   8.093177   8.068185   8.561740
    27  H    6.191474   6.952178   8.272003   8.242501   8.841553
    28  O    4.075019   4.688493   6.061902   6.154215   6.600229
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.444143   0.000000
     8  H    2.463902   2.070934   0.000000
     9  H    3.652323   1.012183   2.909018   0.000000
    10  H    3.768233   1.009763   2.269686   1.614538   0.000000
    11  O    2.793193   3.608928   2.873914   3.919261   4.426271
    12  H    2.059085   3.842572   2.872724   4.111999   4.545417
    13  O    4.085545   2.647557   2.835031   3.072026   3.546020
    14  Cu   4.996522   2.038946   3.112933   2.577399   2.601137
    15  Cl   5.536066   3.417592   3.099682   4.355072   3.451382
    16  C    7.660928   4.606484   5.881814   4.767602   5.060703
    17  C    7.674519   4.320683   5.896258   4.380823   4.536277
    18  C    9.030496   5.619579   7.124935   5.716822   5.653428
    19  H    9.266421   5.917869   7.170803   6.187580   5.892518
    20  H    9.177271   5.733427   7.341941   5.759878   5.613392
    21  H    9.824343   6.449589   8.003462   6.459914   6.576863
    22  N    6.558740   3.149556   4.655624   3.402109   3.194314
    23  H    7.671031   4.383377   6.182976   4.189896   4.676900
    24  H    6.927798   3.629449   4.796577   4.081514   3.490932
    25  H    6.495608   3.067612   4.783809   3.141992   2.917439
    26  O    8.852631   5.878777   7.121540   5.983291   6.353860
    27  H    8.946729   6.216344   7.274436   6.358974   6.787985
    28  O    6.744375   3.982660   4.981184   4.272228   4.574928
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959979   0.000000
    13  O    2.172030   2.997695   0.000000
    14  Cu   3.986139   4.621804   2.012047   0.000000
    15  Cl   4.773889   5.281174   3.344493   2.444940   0.000000
    16  C    6.198677   6.999923   4.040942   2.778903   4.251790
    17  C    6.735693   7.409932   4.649440   2.927886   4.441372
    18  C    8.185884   8.853545   6.080117   4.276641   5.285799
    19  H    8.369004   9.051191   6.248817   4.434485   4.928421
    20  H    8.648835   9.234198   6.630747   4.729382   5.724033
    21  H    8.802407   9.518389   6.673890   5.029070   6.178034
    22  N    5.976547   6.541444   4.024938   2.045915   3.375414
    23  H    6.805370   7.446466   4.831628   3.313307   5.221162
    24  H    6.406703   6.956899   4.480685   2.490939   2.966409
    25  H    6.305734   6.759141   4.539234   2.636745   3.998066
    26  O    7.190334   8.042616   5.071075   4.041242   5.347198
    27  H    7.025779   7.926916   4.985606   4.311688   5.521293
    28  O    5.082814   5.918318   2.924278   2.023700   3.523461
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.500610   0.000000
    18  C    2.539497   1.518680   0.000000
    19  H    2.813875   2.159799   1.086270   0.000000
    20  H    3.457888   2.137532   1.086071   1.768724   0.000000
    21  H    2.805523   2.151823   1.083411   1.763127   1.760917
    22  N    2.372192   1.467198   2.504811   2.797884   2.739278
    23  H    2.062212   1.090243   2.144664   3.053375   2.481174
    24  H    2.815948   2.046082   2.574711   2.475265   2.791669
    25  H    3.224169   2.043052   2.866143   3.325191   2.717326
    26  O    1.297978   2.372945   2.831869   3.068988   3.862743
    27  H    1.872686   3.213890   3.770062   3.893985   4.813106
    28  O    1.218456   2.374200   3.601936   3.735421   4.437315
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.430412   0.000000
    23  H    2.459074   2.076744   0.000000
    24  H    3.608754   1.013551   2.902461   0.000000
    25  H    3.791829   1.009443   2.260632   1.617402   0.000000
    26  O    2.608411   3.557421   2.747632   3.904760   4.348233
    27  H    3.540558   4.237985   3.557497   4.565463   5.087743
    28  O    4.002376   2.594985   2.864146   3.016539   3.495093
                   26         27         28
    26  O    0.000000
    27  H    0.963939   0.000000
    28  O    2.209985   2.305852   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.92D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.529247    0.935860   -0.053546
      2          6           0        2.753174   -0.532692   -0.393160
      3          6           0        3.954790   -0.816570   -1.279196
      4          1           0        3.882627   -0.296859   -2.229596
      5          1           0        4.006608   -1.882398   -1.471376
      6          1           0        4.886947   -0.544460   -0.791528
      7          7           0        1.482129   -1.041833   -0.939712
      8          1           0        2.891425   -1.007976    0.577361
      9          1           0        1.435580   -0.880988   -1.937948
     10          1           0        1.429457   -2.042694   -0.816728
     11          8           0        3.539862    1.745565    0.070489
     12          1           0        4.386564    1.340508   -0.130965
     13          8           0        1.402669    1.367458    0.155075
     14         29           0       -0.018169   -0.050917    0.021792
     15         17           0        0.290066   -0.979023    2.262627
     16          6           0       -2.602255    0.950111   -0.184952
     17          6           0       -2.784947   -0.365720   -0.882837
     18          6           0       -4.129264   -1.028046   -0.636819
     19          1           0       -4.274201   -1.230698    0.420493
     20          1           0       -4.171253   -1.964320   -1.185616
     21          1           0       -4.934343   -0.390459   -0.981944
     22          7           0       -1.633393   -1.191728   -0.502962
     23          1           0       -2.685813   -0.126448   -1.941870
     24          1           0       -1.847378   -1.711396    0.340509
     25          1           0       -1.455448   -1.880013   -1.219603
     26          8           0       -3.647109    1.719297   -0.147820
     27          1           0       -3.435102    2.568268    0.256506
     28          8           0       -1.518613    1.286078    0.259436
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9164970      0.2957525      0.2868326
 Leave Link  202 at Tue Jul  6 18:06:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.0825498226 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2176
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.31D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     129
 GePol: Fraction of low-weight points (<1% of avg)   =       5.93%
 GePol: Cavity surface area                          =    295.404 Ang**2
 GePol: Cavity volume                                =    305.111 Ang**3
 Leave Link  301 at Tue Jul  6 18:06:37 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.34D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.03D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 18:06:39 2021, MaxMem=  4294967296 cpu:        34.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 18:06:39 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999918    0.008950   -0.009176    0.000825 Ang=   1.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05066345700    
 Leave Link  401 at Tue Jul  6 18:07:09 2021, MaxMem=  4294967296 cpu:       416.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14204928.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2159.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   2150   1111.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2159.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.56D-14 for   1940   1605.
 E= -2747.45347766651    
 DIIS: error= 9.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.45347766651     IErMin= 1 ErrMin= 9.33D-03
 ErrMax= 9.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-01 BMatP= 3.96D-01
 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.01D-02 MaxDP=1.32D+00              OVMax= 6.30D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.89D-03    CP:  9.21D-01
 E= -2747.58239716082     Delta-E=       -0.128919494309 Rises=F Damp=F
 DIIS: error= 1.59D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58239716082     IErMin= 2 ErrMin= 1.59D-03
 ErrMax= 1.59D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-03 BMatP= 3.96D-01
 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
 Coeff-Com: -0.109D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.82D-03 MaxDP=1.90D-01 DE=-1.29D-01 OVMax= 2.03D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.39D-03    CP:  9.12D-01  1.12D+00
 E= -2747.58763536258     Delta-E=       -0.005238201761 Rises=F Damp=F
 DIIS: error= 7.17D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58763536258     IErMin= 3 ErrMin= 7.17D-04
 ErrMax= 7.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 9.93D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.17D-03
 Coeff-Com: -0.509D-01 0.393D+00 0.658D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.505D-01 0.390D+00 0.660D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.34D-04 MaxDP=6.12D-02 DE=-5.24D-03 OVMax= 6.70D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.90D-04    CP:  9.09D-01  1.11D+00  7.68D-01
 E= -2747.58810367679     Delta-E=       -0.000468314207 Rises=F Damp=F
 DIIS: error= 4.00D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58810367679     IErMin= 4 ErrMin= 4.00D-04
 ErrMax= 4.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-04 BMatP= 2.80D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03
 Coeff-Com:  0.105D-02-0.774D-01 0.355D+00 0.722D+00
 Coeff-En:   0.000D+00 0.000D+00 0.679D-01 0.932D+00
 Coeff:      0.104D-02-0.771D-01 0.354D+00 0.722D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.48D-04 MaxDP=5.13D-02 DE=-4.68D-04 OVMax= 3.59D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.58D-04    CP:  9.12D-01  1.11D+00  8.64D-01  8.01D-01
 E= -2747.58830853344     Delta-E=       -0.000204856656 Rises=F Damp=F
 DIIS: error= 1.18D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58830853344     IErMin= 5 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-05 BMatP= 9.08D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com:  0.285D-02-0.501D-01 0.112D+00 0.289D+00 0.646D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.284D-02-0.500D-01 0.112D+00 0.289D+00 0.646D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=2.51D-02 DE=-2.05D-04 OVMax= 2.31D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.83D-05    CP:  9.11D-01  1.11D+00  8.65D-01  8.94D-01  8.03D-01
 E= -2747.58833793107     Delta-E=       -0.000029397625 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58833793107     IErMin= 6 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-05 BMatP= 5.46D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com:  0.697D-03 0.183D-02-0.521D-01-0.837D-01 0.259D+00 0.874D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.696D-03 0.182D-02-0.521D-01-0.836D-01 0.259D+00 0.874D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.27D-05 MaxDP=1.03D-02 DE=-2.94D-05 OVMax= 3.39D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.80D-05    CP:  9.12D-01  1.11D+00  8.82D-01  9.10D-01  1.06D+00
                    CP:  1.40D+00
 E= -2747.58836893425     Delta-E=       -0.000031003187 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58836893425     IErMin= 7 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 2.31D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.716D-03 0.174D-01-0.525D-01-0.123D+00-0.136D+00 0.281D+00
 Coeff-Com:  0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.715D-03 0.173D-01-0.525D-01-0.122D+00-0.136D+00 0.281D+00
 Coeff:      0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.15D-05 MaxDP=8.12D-03 DE=-3.10D-05 OVMax= 4.06D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.56D-05    CP:  9.12D-01  1.11D+00  8.76D-01  9.71D-01  1.23D+00
                    CP:  2.21D+00  1.44D+00
 E= -2747.58839922262     Delta-E=       -0.000030288365 Rises=F Damp=F
 DIIS: error= 8.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58839922262     IErMin= 8 ErrMin= 8.78D-05
 ErrMax= 8.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.41D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.817D-03 0.563D-02 0.227D-01 0.168D-01-0.269D+00-0.616D+00
 Coeff-Com:  0.404D+00 0.144D+01
 Coeff:     -0.817D-03 0.563D-02 0.227D-01 0.168D-01-0.269D+00-0.616D+00
 Coeff:      0.404D+00 0.144D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.30D-04 MaxDP=1.41D-02 DE=-3.03D-05 OVMax= 7.04D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.82D-05    CP:  9.12D-01  1.11D+00  8.80D-01  1.07D+00  1.60D+00
                    CP:  3.00D+00  2.73D+00  2.54D+00
 E= -2747.58844148309     Delta-E=       -0.000042260471 Rises=F Damp=F
 DIIS: error= 6.81D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58844148309     IErMin= 9 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.735D-03-0.230D-01 0.813D-01 0.173D+00 0.117D+00-0.588D+00
 Coeff-Com: -0.128D+01 0.434D+00 0.209D+01
 Coeff:      0.735D-03-0.230D-01 0.813D-01 0.173D+00 0.117D+00-0.588D+00
 Coeff:     -0.128D+01 0.434D+00 0.209D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.38D-04 MaxDP=2.71D-02 DE=-4.23D-05 OVMax= 1.36D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.60D-04    CP:  9.12D-01  1.11D+00  9.05D-01  1.25D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58848959085     Delta-E=       -0.000048107758 Rises=F Damp=F
 DIIS: error= 2.89D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58848959085     IErMin=10 ErrMin= 2.89D-05
 ErrMax= 2.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 6.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.587D-03-0.112D-01 0.232D-01 0.601D-01 0.143D+00-0.910D-02
 Coeff-Com: -0.619D+00-0.335D+00 0.774D+00 0.973D+00
 Coeff:      0.587D-03-0.112D-01 0.232D-01 0.601D-01 0.143D+00-0.910D-02
 Coeff:     -0.619D+00-0.335D+00 0.774D+00 0.973D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.33D-05 MaxDP=1.04D-02 DE=-4.81D-05 OVMax= 5.42D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.37D-05    CP:  9.12D-01  1.11D+00  9.11D-01  1.32D+00  2.36D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -2747.58849630559     Delta-E=       -0.000006714738 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58849630559     IErMin=11 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 1.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.187D-02-0.956D-02-0.197D-01 0.128D-01 0.894D-01
 Coeff-Com:  0.125D+00-0.161D+00-0.218D+00 0.189D+00 0.990D+00
 Coeff:     -0.135D-04 0.187D-02-0.956D-02-0.197D-01 0.128D-01 0.894D-01
 Coeff:      0.125D+00-0.161D+00-0.218D+00 0.189D+00 0.990D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.70D-05 MaxDP=3.27D-03 DE=-6.71D-06 OVMax= 1.53D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.21D-05    CP:  9.12D-01  1.11D+00  9.12D-01  1.33D+00  2.43D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.39D+00
 E= -2747.58849719140     Delta-E=       -0.000000885819 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58849719140     IErMin=11 ErrMin= 1.50D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 3.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-04 0.183D-02-0.387D-02-0.113D-01-0.173D-01-0.566D-02
 Coeff-Com:  0.125D+00 0.151D-01-0.122D+00-0.148D+00 0.141D+00 0.103D+01
 Coeff:     -0.881D-04 0.183D-02-0.387D-02-0.113D-01-0.173D-01-0.566D-02
 Coeff:      0.125D+00 0.151D-01-0.122D+00-0.148D+00 0.141D+00 0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-05 MaxDP=2.13D-03 DE=-8.86D-07 OVMax= 6.57D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  9.12D-01  1.11D+00  9.13D-01  1.32D+00  2.45D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.50D+00  1.63D+00
 E= -2747.58849759418     Delta-E=       -0.000000402773 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58849759418     IErMin=13 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-07 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04-0.382D-03 0.322D-02 0.547D-02-0.803D-02-0.412D-01
 Coeff-Com: -0.159D-01 0.569D-01 0.666D-01-0.113D+00-0.358D+00 0.370D+00
 Coeff-Com:  0.103D+01
 Coeff:     -0.135D-04-0.382D-03 0.322D-02 0.547D-02-0.803D-02-0.412D-01
 Coeff:     -0.159D-01 0.569D-01 0.666D-01-0.113D+00-0.358D+00 0.370D+00
 Coeff:      0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.05D-06 MaxDP=1.32D-03 DE=-4.03D-07 OVMax= 5.37D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.39D-06    CP:  9.12D-01  1.11D+00  9.13D-01  1.32D+00  2.46D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.58D+00  2.02D+00  1.82D+00
 E= -2747.58849795455     Delta-E=       -0.000000360370 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58849795455     IErMin=14 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-07 BMatP= 1.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-04-0.152D-02 0.298D-02 0.100D-01 0.987D-02 0.183D-01
 Coeff-Com: -0.118D+00 0.310D-02 0.924D-01 0.138D+00-0.193D+00-0.120D+01
 Coeff-Com:  0.841D-01 0.216D+01
 Coeff:      0.722D-04-0.152D-02 0.298D-02 0.100D-01 0.987D-02 0.183D-01
 Coeff:     -0.118D+00 0.310D-02 0.924D-01 0.138D+00-0.193D+00-0.120D+01
 Coeff:      0.841D-01 0.216D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.20D-03 DE=-3.60D-07 OVMax= 1.16D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.79D-06    CP:  9.12D-01  1.11D+00  9.12D-01  1.32D+00  2.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.71D+00  2.67D+00  3.00D+00  3.00D+00
 E= -2747.58849860774     Delta-E=       -0.000000653190 Rises=F Damp=F
 DIIS: error= 7.69D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58849860774     IErMin=15 ErrMin= 7.69D-06
 ErrMax= 7.69D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-08 BMatP= 1.03D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04 0.284D-03-0.313D-02-0.367D-02 0.251D-02 0.564D-01
 Coeff-Com: -0.168D-01-0.254D-01-0.656D-01 0.132D+00 0.218D+00-0.933D+00
 Coeff-Com: -0.879D+00 0.124D+01 0.128D+01
 Coeff:      0.157D-04 0.284D-03-0.313D-02-0.367D-02 0.251D-02 0.564D-01
 Coeff:     -0.168D-01-0.254D-01-0.656D-01 0.132D+00 0.218D+00-0.933D+00
 Coeff:     -0.879D+00 0.124D+01 0.128D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.73D-05 MaxDP=2.17D-03 DE=-6.53D-07 OVMax= 1.13D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.17D-06    CP:  9.12D-01  1.12D+00  9.12D-01  1.31D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58849895271     Delta-E=       -0.000000344973 Rises=F Damp=F
 DIIS: error= 2.76D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58849895271     IErMin=16 ErrMin= 2.76D-06
 ErrMax= 2.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 5.09D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.222D-04 0.696D-03-0.241D-02-0.503D-02-0.405D-02 0.189D-01
 Coeff-Com:  0.314D-01-0.559D-02-0.632D-01 0.491D-02 0.161D+00 0.450D-01
 Coeff-Com: -0.401D+00-0.257D+00 0.520D+00 0.957D+00
 Coeff:     -0.222D-04 0.696D-03-0.241D-02-0.503D-02-0.405D-02 0.189D-01
 Coeff:      0.314D-01-0.559D-02-0.632D-01 0.491D-02 0.161D+00 0.450D-01
 Coeff:     -0.401D+00-0.257D+00 0.520D+00 0.957D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.68D-06 MaxDP=8.83D-04 DE=-3.45D-07 OVMax= 4.62D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.65D-06    CP:  9.12D-01  1.12D+00  9.12D-01  1.31D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00
 E= -2747.58849899892     Delta-E=       -0.000000046210 Rises=F Damp=F
 DIIS: error= 6.04D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58849899892     IErMin=17 ErrMin= 6.04D-07
 ErrMax= 6.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 1.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-05 0.663D-04 0.400D-05-0.203D-03-0.170D-02-0.325D-02
 Coeff-Com:  0.512D-02 0.449D-02-0.283D-02-0.185D-01 0.580D-02 0.184D+00
 Coeff-Com:  0.712D-01-0.289D+00-0.135D+00 0.172D+00 0.101D+01
 Coeff:     -0.468D-05 0.663D-04 0.400D-05-0.203D-03-0.170D-02-0.325D-02
 Coeff:      0.512D-02 0.449D-02-0.283D-02-0.185D-01 0.580D-02 0.184D+00
 Coeff:      0.712D-01-0.289D+00-0.135D+00 0.172D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.53D-06 MaxDP=3.78D-04 DE=-4.62D-08 OVMax= 8.60D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.12D-01  1.12D+00  9.12D-01  1.31D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.73D+00  1.31D+00
 E= -2747.58849900132     Delta-E=       -0.000000002398 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58849900132     IErMin=18 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 1.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-05-0.800D-04 0.313D-03 0.693D-03-0.122D-03-0.242D-02
 Coeff-Com: -0.442D-02 0.284D-02 0.751D-02-0.407D-02-0.225D-01 0.216D-01
 Coeff-Com:  0.726D-01-0.390D-02-0.103D+00-0.121D+00 0.148D+00 0.101D+01
 Coeff:      0.173D-05-0.800D-04 0.313D-03 0.693D-03-0.122D-03-0.242D-02
 Coeff:     -0.442D-02 0.284D-02 0.751D-02-0.407D-02-0.225D-01 0.216D-01
 Coeff:      0.726D-01-0.390D-02-0.103D+00-0.121D+00 0.148D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.10D-07 MaxDP=1.68D-04 DE=-2.40D-09 OVMax= 1.53D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  9.12D-01  1.12D+00  9.12D-01  1.31D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.38D+00  1.27D+00
 E= -2747.58849900160     Delta-E=       -0.000000000286 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58849900160     IErMin=19 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 2.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.144D-05-0.381D-04 0.103D-03 0.277D-03 0.220D-03-0.135D-03
 Coeff-Com: -0.257D-02 0.524D-03 0.278D-02 0.201D-02-0.857D-02-0.279D-01
 Coeff-Com:  0.660D-02 0.503D-01-0.136D-02-0.523D-01-0.131D+00 0.217D+00
 Coeff-Com:  0.944D+00
 Coeff:      0.144D-05-0.381D-04 0.103D-03 0.277D-03 0.220D-03-0.135D-03
 Coeff:     -0.257D-02 0.524D-03 0.278D-02 0.201D-02-0.857D-02-0.279D-01
 Coeff:      0.660D-02 0.503D-01-0.136D-02-0.523D-01-0.131D+00 0.217D+00
 Coeff:      0.944D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=1.94D-05 DE=-2.86D-10 OVMax= 4.37D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.15D-08    CP:  9.12D-01  1.12D+00  9.12D-01  1.31D+00  2.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.75D+00  1.39D+00  1.25D+00  1.34D+00
 E= -2747.58849900166     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58849900166     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 4.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-06 0.133D-04-0.466D-04-0.105D-03 0.296D-05 0.312D-03
 Coeff-Com:  0.710D-03-0.320D-03-0.110D-02 0.465D-03 0.261D-02-0.501D-02
 Coeff-Com: -0.995D-02 0.369D-02 0.155D-01 0.145D-01-0.326D-01-0.137D+00
 Coeff-Com:  0.827D-01 0.107D+01
 Coeff:     -0.371D-06 0.133D-04-0.466D-04-0.105D-03 0.296D-05 0.312D-03
 Coeff:      0.710D-03-0.320D-03-0.110D-02 0.465D-03 0.261D-02-0.501D-02
 Coeff:     -0.995D-02 0.369D-02 0.155D-01 0.145D-01-0.326D-01-0.137D+00
 Coeff:      0.827D-01 0.107D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.58D-08 MaxDP=1.62D-05 DE=-6.09D-11 OVMax= 3.73D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58849900188     Delta-E=       -0.000000000220 Rises=F Damp=F
 DIIS: error= 9.27D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58849900188     IErMin=20 ErrMin= 9.27D-08
 ErrMax= 9.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-05-0.186D-04-0.616D-04 0.252D-04-0.596D-04 0.654D-03
 Coeff-Com: -0.409D-03-0.459D-03-0.446D-03 0.281D-02 0.949D-02-0.158D-02
 Coeff-Com: -0.178D-01-0.375D-03 0.174D-01 0.498D-01-0.706D-01-0.345D+00
 Coeff-Com:  0.323D-01 0.132D+01
 Coeff:      0.556D-05-0.186D-04-0.616D-04 0.252D-04-0.596D-04 0.654D-03
 Coeff:     -0.409D-03-0.459D-03-0.446D-03 0.281D-02 0.949D-02-0.158D-02
 Coeff:     -0.178D-01-0.375D-03 0.174D-01 0.498D-01-0.706D-01-0.345D+00
 Coeff:      0.323D-01 0.132D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=4.59D-05 DE=-2.20D-10 OVMax= 4.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.35D-08    CP:  1.00D+00
 E= -2747.58849900189     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 7.74D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58849900189     IErMin=20 ErrMin= 7.74D-08
 ErrMax= 7.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-12 BMatP= 8.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-05 0.288D-05-0.375D-04-0.128D-03 0.594D-04 0.753D-04
 Coeff-Com:  0.120D-03-0.592D-03-0.175D-03 0.706D-02 0.503D-02-0.952D-02
 Coeff-Com: -0.898D-02-0.162D-02 0.356D-01 0.532D-01-0.175D+00-0.620D+00
 Coeff-Com:  0.426D+00 0.129D+01
 Coeff:      0.476D-05 0.288D-05-0.375D-04-0.128D-03 0.594D-04 0.753D-04
 Coeff:      0.120D-03-0.592D-03-0.175D-03 0.706D-02 0.503D-02-0.952D-02
 Coeff:     -0.898D-02-0.162D-02 0.356D-01 0.532D-01-0.175D+00-0.620D+00
 Coeff:      0.426D+00 0.129D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.88D-08 MaxDP=1.27D-05 DE=-5.46D-12 OVMax= 5.18D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.88D-08    CP:  1.00D+00  1.30D+00
 E= -2747.58849900198     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 5.71D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58849900198     IErMin=20 ErrMin= 5.71D-08
 ErrMax= 5.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 5.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-04-0.766D-04 0.174D-03-0.376D-03 0.444D-03-0.559D-04
 Coeff-Com:  0.326D-03-0.176D-02-0.825D-02-0.710D-04 0.149D-01 0.250D-02
 Coeff-Com: -0.119D-01-0.461D-01 0.402D-01 0.300D+00 0.884D-01-0.113D+01
 Coeff-Com: -0.203D+00 0.196D+01
 Coeff:      0.222D-04-0.766D-04 0.174D-03-0.376D-03 0.444D-03-0.559D-04
 Coeff:      0.326D-03-0.176D-02-0.825D-02-0.710D-04 0.149D-01 0.250D-02
 Coeff:     -0.119D-01-0.461D-01 0.402D-01 0.300D+00 0.884D-01-0.113D+01
 Coeff:     -0.203D+00 0.196D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=2.93D-05 DE=-8.55D-11 OVMax= 6.77D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.39D-08    CP:  1.00D+00  8.09D-01  2.06D+00
 E= -2747.58849900201     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 2.89D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58849900201     IErMin=20 ErrMin= 2.89D-08
 ErrMax= 2.89D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 3.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.486D-04 0.256D-04-0.247D-04-0.132D-03 0.258D-04 0.360D-03
 Coeff-Com:  0.196D-03-0.336D-02-0.237D-02 0.423D-02 0.398D-02 0.902D-03
 Coeff-Com: -0.139D-01-0.218D-01 0.709D-01 0.277D+00-0.173D+00-0.586D+00
 Coeff-Com: -0.440D-01 0.149D+01
 Coeff:      0.486D-04 0.256D-04-0.247D-04-0.132D-03 0.258D-04 0.360D-03
 Coeff:      0.196D-03-0.336D-02-0.237D-02 0.423D-02 0.398D-02 0.902D-03
 Coeff:     -0.139D-01-0.218D-01 0.709D-01 0.277D+00-0.173D+00-0.586D+00
 Coeff:     -0.440D-01 0.149D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.29D-08 MaxDP=5.43D-06 DE=-3.18D-11 OVMax= 4.30D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  7.43D-01  2.58D+00  1.35D+00
 E= -2747.58849900201     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58849900201     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-13 BMatP= 1.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.770D-04 0.116D-03-0.456D-04-0.168D-05-0.424D-04 0.295D-03
 Coeff-Com:  0.629D-03-0.473D-03-0.160D-02 0.523D-03 0.234D-02 0.547D-02
 Coeff-Com: -0.129D-01-0.371D-01 0.705D-01 0.191D+00-0.149D+00-0.518D+00
 Coeff-Com:  0.482D+00 0.967D+00
 Coeff:     -0.770D-04 0.116D-03-0.456D-04-0.168D-05-0.424D-04 0.295D-03
 Coeff:      0.629D-03-0.473D-03-0.160D-02 0.523D-03 0.234D-02 0.547D-02
 Coeff:     -0.129D-01-0.371D-01 0.705D-01 0.191D+00-0.149D+00-0.518D+00
 Coeff:      0.482D+00 0.967D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.02D-08 MaxDP=7.82D-06 DE=-1.82D-12 OVMax= 1.86D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.38D-09    CP:  1.00D+00  9.21D-01  2.64D+00  1.41D+00  1.51D+00
 E= -2747.58849900195     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 5.87D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58849900201     IErMin=20 ErrMin= 5.87D-09
 ErrMax= 5.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-13 BMatP= 4.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.769D-04-0.811D-04-0.424D-04-0.941D-04 0.424D-03 0.209D-02
 Coeff-Com:  0.207D-03-0.362D-02-0.830D-03 0.240D-02 0.102D-01-0.763D-02
 Coeff-Com: -0.702D-01-0.543D-01 0.249D+00 0.138D+00-0.357D+00-0.301D+00
 Coeff-Com:  0.436D+00 0.957D+00
 Coeff:      0.769D-04-0.811D-04-0.424D-04-0.941D-04 0.424D-03 0.209D-02
 Coeff:      0.207D-03-0.362D-02-0.830D-03 0.240D-02 0.102D-01-0.763D-02
 Coeff:     -0.702D-01-0.543D-01 0.249D+00 0.138D+00-0.357D+00-0.301D+00
 Coeff:      0.436D+00 0.957D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.06D-08 MaxDP=4.13D-06 DE= 5.82D-11 OVMax= 1.01D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.25D-09    CP:  1.00D+00  1.02D+00  2.61D+00  1.45D+00  1.79D+00
                    CP:  1.54D+00
 E= -2747.58849900199     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 2.84D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58849900201     IErMin=20 ErrMin= 2.84D-09
 ErrMax= 2.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-14 BMatP= 1.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.886D-05 0.583D-05-0.496D-04 0.695D-04 0.850D-03 0.314D-03
 Coeff-Com: -0.133D-02-0.606D-03 0.506D-03 0.383D-02-0.145D-04-0.245D-01
 Coeff-Com: -0.394D-01 0.822D-01 0.897D-01-0.889D-01-0.214D+00 0.691D-01
 Coeff-Com:  0.390D+00 0.733D+00
 Coeff:     -0.886D-05 0.583D-05-0.496D-04 0.695D-04 0.850D-03 0.314D-03
 Coeff:     -0.133D-02-0.606D-03 0.506D-03 0.383D-02-0.145D-04-0.245D-01
 Coeff:     -0.394D-01 0.822D-01 0.897D-01-0.889D-01-0.214D+00 0.691D-01
 Coeff:      0.390D+00 0.733D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.05D-09 MaxDP=9.43D-07 DE=-4.09D-11 OVMax= 2.38D-07

 Error on total polarization charges =  0.01484
 SCF Done:  E(UBHandHLYP) =  -2747.58849900     A.U. after   27 cycles
            NFock= 27  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739186381783D+03 PE=-9.639268622819D+03 EE= 2.586411192211D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul  6 18:12:57 2021, MaxMem=  4294967296 cpu:      4874.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15067989D+03


 **** Warning!!: The largest beta MO coefficient is  0.14915760D+03

 Leave Link  801 at Tue Jul  6 18:12:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 18:13:01 2021, MaxMem=  4294967296 cpu:        45.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 18:13:01 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul  6 18:18:28 2021, MaxMem=  4294967296 cpu:      4529.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.21D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.73D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 8.01D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-03 4.11D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.12D-05 7.34D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.53D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.42D-09 3.26D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.93D-11 2.61D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-13 1.93D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.14D-15 4.21D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.53D-16 1.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul  6 18:40:32 2021, MaxMem=  4294967296 cpu:     18678.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Tue Jul  6 18:40:52 2021, MaxMem=  4294967296 cpu:       268.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul  6 18:40:52 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul  6 18:44:40 2021, MaxMem=  4294967296 cpu:      3272.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.46138760D-01-1.13952585D+00-5.44970190D+00
 Polarizability= 1.83364913D+02-9.75002936D-01 1.46728615D+02
                 1.85490813D+00 3.75948555D+00 1.38888196D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002571957   -0.000220023   -0.000078204
      2        6           0.001137947   -0.000996050    0.000427710
      3        6          -0.000353363   -0.000319932    0.000167145
      4        1          -0.000401708   -0.000161824    0.000025161
      5        1           0.000046003   -0.000004546    0.000000284
      6        1           0.000074283   -0.000327017   -0.000323310
      7        7          -0.002286882    0.000434423    0.003382420
      8        1           0.000283559   -0.000356926   -0.000327872
      9        1          -0.000171822   -0.000585843    0.000702980
     10        1          -0.000665210    0.001309098    0.000855800
     11        8           0.001050158    0.000637854   -0.000661803
     12        1           0.000126375    0.000166123    0.000106741
     13        8          -0.004900526    0.000085045   -0.003908763
     14       29           0.004432558    0.000946849   -0.001930451
     15       17           0.000295436    0.000198637   -0.000003316
     16        6           0.002862896   -0.004129507   -0.000201361
     17        6           0.000987097   -0.001124464   -0.002173355
     18        6           0.000364518    0.000290411   -0.000582176
     19        1           0.000203944    0.000171930   -0.000461991
     20        1           0.000327687    0.000235117    0.001106192
     21        1           0.000197570    0.000026820    0.000043480
     22        7          -0.001399963    0.002091713   -0.003455573
     23        1           0.000148254    0.000991155   -0.000315839
     24        1          -0.000930790   -0.000498490   -0.000768418
     25        1          -0.000248536   -0.000081872    0.000062257
     26        8           0.000656759    0.000264141    0.000461681
     27        1           0.000158417    0.000250053   -0.000023689
     28        8          -0.004566619    0.000707124    0.007874270
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007874270 RMS     0.001677129
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul  6 18:44:40 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.004808497 RMS     0.000774010
 Search for a local minimum.
 Step number  10 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .77401D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.98D-03 DEPred=-2.69D-03 R= 7.36D-01
 TightC=F SS=  1.41D+00  RLast= 1.73D+00 DXNew= 5.0454D+00 5.1864D+00
 Trust test= 7.36D-01 RLast= 1.73D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---   -0.00263   0.00028   0.00169   0.00209   0.00249
     Eigenvalues ---    0.00289   0.00375   0.00479   0.00643   0.01088
     Eigenvalues ---    0.01201   0.01302   0.01698   0.02006   0.02062
     Eigenvalues ---    0.02273   0.02840   0.02874   0.03050   0.03478
     Eigenvalues ---    0.03690   0.03922   0.03931   0.04274   0.04503
     Eigenvalues ---    0.04584   0.04710   0.04825   0.04879   0.04995
     Eigenvalues ---    0.05065   0.05355   0.05771   0.06291   0.06784
     Eigenvalues ---    0.07640   0.08090   0.08395   0.09069   0.09718
     Eigenvalues ---    0.10937   0.12587   0.13306   0.13359   0.14104
     Eigenvalues ---    0.15961   0.16014   0.16525   0.16675   0.17947
     Eigenvalues ---    0.19950   0.21009   0.23289   0.25904   0.29213
     Eigenvalues ---    0.30300   0.30500   0.31109   0.32920   0.33266
     Eigenvalues ---    0.33974   0.35696   0.35803   0.35876   0.36262
     Eigenvalues ---    0.36353   0.36902   0.37381   0.46666   0.46973
     Eigenvalues ---    0.47935   0.47958   0.50595   0.51756   0.55337
     Eigenvalues ---    0.55796   0.80272   0.82415
 Eigenvalue     1 is  -2.63D-03 should be greater than     0.000000 Eigenvector:
                          D1        D4        D3        D6        D2
   1                   -0.30517  -0.29444  -0.28134  -0.27061  -0.25607
                          D5        D10       D9        D25       D28
   1                   -0.24534   0.21141   0.20080   0.18537   0.17110
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.29424549D-03 EMin=-2.63176966D-03
 Quintic linear search produced a step of -0.22051.
 Iteration  1 RMS(Cart)=  0.16610230 RMS(Int)=  0.01634760
 Iteration  2 RMS(Cart)=  0.03321310 RMS(Int)=  0.00309160
 Iteration  3 RMS(Cart)=  0.00084599 RMS(Int)=  0.00305846
 Iteration  4 RMS(Cart)=  0.00000065 RMS(Int)=  0.00305846
 ITry= 1 IFail=0 DXMaxC= 1.01D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87966  -0.00135  -0.00212  -0.00997  -0.02082   2.85884
    R2        2.45835  -0.00143  -0.00024   0.00227   0.00203   2.46038
    R3        2.31364  -0.00344  -0.00138  -0.00712  -0.01140   2.30225
    R4        2.87184   0.00090   0.00026   0.01065   0.01091   2.88275
    R5        2.78598  -0.00180  -0.00113  -0.00926  -0.01462   2.77136
    R6        2.05878  -0.00044  -0.00010  -0.00094  -0.00104   2.05774
    R7        2.05152   0.00014   0.00022  -0.00019   0.00003   2.05156
    R8        2.04894  -0.00001   0.00011  -0.00005   0.00006   2.04900
    R9        2.05345  -0.00031   0.00008  -0.00697  -0.00689   2.04655
   R10        1.91275   0.00024  -0.00006   0.00013   0.00007   1.91281
   R11        1.90818   0.00021   0.00006  -0.00036  -0.00029   1.90789
   R12        3.85305  -0.00062  -0.00032   0.02618   0.03084   3.88389
   R13        1.81410  -0.00015  -0.00014  -0.00202  -0.00216   1.81194
   R14        3.80222  -0.00119   0.00132  -0.00520   0.00242   3.80464
   R15        4.62027   0.00016   0.00583  -0.03695  -0.03112   4.58915
   R16        3.86622   0.00214   0.00169  -0.02915  -0.03273   3.83349
   R17        3.82424   0.00266  -0.00050   0.04113   0.03642   3.86066
   R18        2.83574   0.00300   0.00380   0.01176   0.02306   2.85880
   R19        2.45282   0.00072  -0.00084   0.00254   0.00170   2.45452
   R20        2.30255   0.00481   0.00196   0.00516   0.01117   2.31372
   R21        2.86989   0.00097  -0.00147   0.00492   0.00336   2.87325
   R22        4.03935   0.00007  -0.00174   0.00395   0.00259   4.04194
   R23        2.77260   0.00243   0.00144   0.00714   0.01061   2.78321
   R24        2.06026  -0.00083  -0.00013  -0.00260  -0.00273   2.05753
   R25        2.05275   0.00002  -0.00010  -0.00015  -0.00025   2.05251
   R26        2.05238  -0.00095  -0.00028  -0.00244  -0.00334   2.04904
   R27        2.04735   0.00014   0.00013  -0.00028  -0.00015   2.04720
   R28        1.91533  -0.00070  -0.00038  -0.00153  -0.00192   1.91342
   R29        1.90757   0.00002   0.00007  -0.00032  -0.00024   1.90733
   R30        1.82158  -0.00008   0.00012  -0.00062  -0.00050   1.82108
    A1        2.10241  -0.00010   0.00182  -0.00743  -0.00063   2.10178
    A2        2.10938   0.00073  -0.00241   0.01348   0.00123   2.11060
    A3        2.07051  -0.00063   0.00049  -0.00636  -0.00111   2.06940
    A4        2.01102   0.00000   0.00144  -0.01607  -0.01008   2.00094
    A5        1.86372  -0.00034  -0.00094   0.00928  -0.00102   1.86270
    A6        1.81372   0.00008  -0.00013   0.01129   0.01186   1.82558
    A7        1.98344   0.00041   0.00142  -0.03630  -0.03278   1.95066
    A8        1.91511   0.00015  -0.00098   0.02480   0.02198   1.93709
    A9        1.86397  -0.00037  -0.00113   0.01292   0.01455   1.87852
   A10        1.94811   0.00041   0.00157  -0.02546  -0.02381   1.92430
   A11        1.90154  -0.00017  -0.00007  -0.00407  -0.00438   1.89716
   A12        1.94964   0.00039  -0.00139   0.03749   0.03608   1.98573
   A13        1.89504  -0.00011  -0.00060   0.00845   0.00772   1.90276
   A14        1.90713  -0.00047   0.00079  -0.02570  -0.02466   1.88247
   A15        1.85950  -0.00010  -0.00039   0.01057   0.00987   1.86937
   A16        1.92878  -0.00039   0.00089  -0.01531  -0.01411   1.91467
   A17        1.91997  -0.00029  -0.00185  -0.00467  -0.00913   1.91084
   A18        1.86683   0.00018   0.00731   0.05754   0.06776   1.93459
   A19        1.84962   0.00056   0.00186   0.00096   0.00326   1.85288
   A20        1.93264  -0.00031   0.00355  -0.06782  -0.06554   1.86711
   A21        1.96697   0.00022  -0.01208   0.02709   0.01387   1.98084
   A22        1.98510  -0.00002   0.00024   0.01132   0.01156   1.99666
   A23        1.97142   0.00032   0.00580   0.03101   0.03972   2.01114
   A24        1.42450  -0.00066  -0.00200  -0.03102  -0.04287   1.38163
   A25        1.72638   0.00039  -0.01560   0.09249   0.07355   1.79992
   A26        1.76092   0.00024   0.01182   0.00942   0.03153   1.79245
   A27        2.74407  -0.00016   0.03106  -0.13846  -0.10714   2.63692
   A28        1.68893   0.00004   0.01761  -0.04609  -0.02637   1.66256
   A29        2.88625   0.00094  -0.01967   0.05009   0.02883   2.91509
   A30        1.62088   0.00000  -0.01043  -0.01291  -0.03418   1.58670
   A31        1.69405  -0.00088   0.00075  -0.00507  -0.00484   1.68921
   A32        1.80970  -0.00031  -0.02013   0.04109   0.01931   1.82901
   A33        1.38285   0.00072   0.00513   0.02172   0.03708   1.41993
   A34        2.02076   0.00018   0.00294  -0.01555  -0.01508   2.00568
   A35        2.11726  -0.00036  -0.00277   0.01520   0.01720   2.13446
   A36        2.14371   0.00023  -0.00011   0.00087  -0.00164   2.14208
   A37        1.99857  -0.00015   0.00644  -0.01227  -0.00759   1.99098
   A38        2.49912  -0.00040   0.00298  -0.01359  -0.00976   2.48936
   A39        1.85219   0.00010  -0.00272   0.02041   0.02141   1.87360
   A40        1.82166   0.00018  -0.00328   0.00130  -0.00277   1.81889
   A41        1.99027   0.00017   0.00309  -0.00428  -0.00246   1.98781
   A42        1.91087  -0.00003   0.00029  -0.00110  -0.00005   1.91082
   A43        1.69578   0.00031   0.01875  -0.01270   0.00394   1.69973
   A44        1.65641   0.00001  -0.01696   0.00710  -0.00992   1.64649
   A45        1.87936  -0.00028  -0.00525  -0.00303  -0.00870   1.87066
   A46        1.93601   0.00059   0.00100   0.00221   0.00312   1.93913
   A47        1.92786   0.00009   0.00024   0.00071   0.00081   1.92866
   A48        1.90271  -0.00031  -0.00040  -0.00355  -0.00413   1.89858
   A49        1.89727  -0.00022  -0.00008  -0.00092  -0.00099   1.89628
   A50        1.89403  -0.00010  -0.00064   0.00041  -0.00053   1.89350
   A51        1.95210   0.00027  -0.01044  -0.00158  -0.01843   1.93366
   A52        1.81226  -0.00041   0.00090  -0.00162   0.00084   1.81311
   A53        2.00768  -0.00006   0.00611  -0.00080   0.00782   2.01550
   A54        1.91603   0.00046   0.00167   0.01049   0.01306   1.92909
   A55        1.91603  -0.00015   0.00089  -0.00229   0.00144   1.91747
   A56        1.85295  -0.00011   0.00138  -0.00334  -0.00310   1.84985
   A57        1.93572   0.00014   0.00036   0.00184   0.00220   1.93792
   A58        2.02017  -0.00070  -0.00654  -0.03098  -0.04493   1.97524
    D1       -0.56547  -0.00025   0.01170  -0.32557  -0.31311  -0.87858
    D2       -2.78615  -0.00052   0.00952  -0.27312  -0.26226  -3.04841
    D3        1.53025  -0.00001   0.01121  -0.29606  -0.28333   1.24691
    D4        2.62221  -0.00020   0.01393  -0.31724  -0.30148   2.32073
    D5        0.40153  -0.00046   0.01175  -0.26479  -0.25063   0.15090
    D6       -1.56526   0.00005   0.01343  -0.28774  -0.27170  -1.83696
    D7        0.07107  -0.00014   0.00472  -0.12081  -0.11538  -0.04431
    D8       -3.11559  -0.00016   0.00245  -0.12843  -0.12668   3.04091
    D9        0.01407   0.00036  -0.02882   0.21891   0.19225   0.20632
   D10       -3.08226   0.00040  -0.02668   0.22712   0.20366  -2.87860
   D11       -1.02994   0.00015   0.01737  -0.04182  -0.02160  -1.05154
   D12       -3.12251   0.00014   0.01719  -0.03378  -0.01379  -3.13630
   D13        1.11112   0.00013   0.01853  -0.06647  -0.04534   1.06578
   D14        1.12879   0.00003   0.01851  -0.07358  -0.05788   1.07091
   D15       -0.96377   0.00002   0.01833  -0.06555  -0.05008  -1.01385
   D16       -3.01333   0.00001   0.01967  -0.09824  -0.08162  -3.09496
   D17       -3.06906  -0.00006   0.01731  -0.06354  -0.04596  -3.11502
   D18        1.12156  -0.00008   0.01714  -0.05550  -0.03816   1.08340
   D19       -0.92800  -0.00008   0.01847  -0.08819  -0.06970  -0.99770
   D20        1.52475   0.00001   0.01857   0.09806   0.11835   1.64310
   D21       -2.72207   0.00028   0.02025   0.08731   0.10874  -2.61333
   D22       -0.58036   0.00049   0.00894   0.15374   0.16540  -0.41497
   D23       -0.71214  -0.00002   0.01639   0.13819   0.15486  -0.55729
   D24        1.32423   0.00025   0.01807   0.12744   0.14524   1.46947
   D25       -2.81725   0.00047   0.00676   0.19387   0.20190  -2.61535
   D26       -2.82635  -0.00021   0.01753   0.12052   0.13783  -2.68852
   D27       -0.78998   0.00007   0.01921   0.10977   0.12822  -0.66176
   D28        1.35172   0.00028   0.00790   0.17621   0.18488   1.53660
   D29        0.49143  -0.00025  -0.01810  -0.05189  -0.07383   0.41760
   D30       -1.17700  -0.00015  -0.03794   0.01187  -0.02737  -1.20436
   D31       -2.90536   0.00063  -0.03679  -0.00498  -0.04764  -2.95300
   D32        1.84019  -0.00177  -0.10713  -0.06779  -0.17025   1.66994
   D33       -1.61122   0.00029  -0.02617  -0.02978  -0.05800  -1.66922
   D34        3.00354   0.00040  -0.04600   0.03398  -0.01154   2.99200
   D35        1.27518   0.00117  -0.04486   0.01712  -0.03182   1.24337
   D36       -0.26246  -0.00123  -0.11520  -0.04568  -0.15442  -0.41688
   D37        2.60357  -0.00035  -0.02298  -0.00260  -0.02723   2.57634
   D38        0.93514  -0.00025  -0.04282   0.06116   0.01923   0.95437
   D39       -0.79321   0.00053  -0.04167   0.04430  -0.00105  -0.79426
   D40       -2.33085  -0.00188  -0.11201  -0.01850  -0.12365  -2.45451
   D41       -0.29398  -0.00004   0.02670  -0.08438  -0.05639  -0.35037
   D42        1.41751   0.00029   0.00804   0.01256   0.01921   1.43672
   D43       -2.05778   0.00099   0.00514  -0.03189  -0.03012  -2.08790
   D44       -3.04782  -0.00002  -0.01311   0.04857   0.03303  -3.01480
   D45       -2.37850   0.00045  -0.02419   0.11179   0.08477  -2.29372
   D46        1.83981   0.00001  -0.02163   0.10109   0.07794   1.91775
   D47       -0.17712   0.00044  -0.02706   0.10656   0.07725  -0.09986
   D48       -0.65766  -0.00054  -0.00817   0.06217   0.05455  -0.60310
   D49       -2.72254  -0.00097  -0.00561   0.05147   0.04772  -2.67482
   D50        1.54372  -0.00055  -0.01104   0.05694   0.04703   1.59076
   D51        2.15002   0.00020  -0.01009   0.01600   0.00431   2.15433
   D52        0.08514  -0.00023  -0.00754   0.00530  -0.00252   0.08261
   D53       -1.93179   0.00019  -0.01297   0.01078  -0.00321  -1.93500
   D54        0.35827   0.00031   0.01007  -0.02864  -0.01918   0.33908
   D55       -1.70661  -0.00013   0.01262  -0.03934  -0.02602  -1.73263
   D56        2.55965   0.00030   0.00719  -0.03387  -0.02670   2.53295
   D57        1.42078   0.00178   0.08212   0.06888   0.14207   1.56285
   D58        2.73100   0.00013  -0.00204   0.03585   0.03422   2.76522
   D59       -1.84732   0.00015   0.01263  -0.01158  -0.00070  -1.84802
   D60       -0.19395  -0.00055   0.01756  -0.01891   0.00027  -0.19369
   D61       -0.67591   0.00036   0.05986  -0.07124  -0.01157  -0.68748
   D62       -0.66956   0.00046   0.09656  -0.08051   0.01594  -0.65362
   D63       -2.88738   0.00016   0.05335  -0.07308  -0.01985  -2.90724
   D64        1.41304   0.00036   0.06157  -0.07854  -0.01763   1.39540
   D65        2.52191  -0.00062   0.05843  -0.08141  -0.02194   2.49996
   D66        2.52826  -0.00051   0.09514  -0.09068   0.00557   2.53383
   D67        0.31044  -0.00081   0.05193  -0.08325  -0.03022   0.28021
   D68       -1.67233  -0.00061   0.06014  -0.08871  -0.02800  -1.70033
   D69       -3.06835  -0.00073  -0.00201  -0.00316  -0.00461  -3.07297
   D70        0.01607   0.00024  -0.00064   0.00768   0.00648   0.02255
   D71       -0.01852   0.00091  -0.04406   0.06425   0.01736  -0.00117
   D72       -3.09986  -0.00013  -0.04567   0.05384   0.00654  -3.09332
   D73       -1.05254  -0.00020  -0.04498   0.00905  -0.03719  -1.08974
   D74        1.05239  -0.00003  -0.04426   0.00982  -0.03583   1.01656
   D75        1.08571  -0.00005  -0.04064   0.02345  -0.01610   1.06961
   D76       -3.09255   0.00012  -0.03991   0.02422  -0.01473  -3.10728
   D77       -3.09091  -0.00032  -0.04511   0.01585  -0.02895  -3.11986
   D78       -0.98598  -0.00015  -0.04439   0.01662  -0.02759  -1.01356
   D79       -0.43753   0.00011  -0.02982   0.06010   0.03119  -0.40633
   D80        1.56448   0.00004  -0.03370   0.06356   0.02928   1.59376
   D81       -2.68811   0.00009  -0.03051   0.06427   0.03402  -2.65409
   D82       -2.65399   0.00011  -0.03830   0.06318   0.02605  -2.62794
   D83       -0.65199   0.00005  -0.04218   0.06664   0.02414  -0.62785
   D84        1.37861   0.00010  -0.03900   0.06734   0.02887   1.40749
   D85       -3.07638   0.00030  -0.04990   0.07229   0.02321  -3.05317
   D86       -1.07438   0.00024  -0.05377   0.07575   0.02130  -1.05307
   D87        0.95622   0.00028  -0.05059   0.07646   0.02604   0.98226
   D88        1.50513   0.00024  -0.03686   0.06955   0.03390   1.53903
   D89       -2.77605   0.00017  -0.04073   0.07301   0.03199  -2.74406
   D90       -0.74545   0.00022  -0.03755   0.07371   0.03672  -0.70873
         Item               Value     Threshold  Converged?
 Maximum Force            0.004808     0.000450     NO 
 RMS     Force            0.000774     0.000300     NO 
 Maximum Displacement     1.011602     0.001800     NO 
 RMS     Displacement     0.188242     0.001200     NO 
 Predicted change in Energy=-2.620722D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul  6 18:44:48 2021, MaxMem=  4294967296 cpu:       108.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.508482   -0.461959    0.924349
      2          6           0       -2.868749   -0.100274   -0.499750
      3          6           0       -3.969693   -0.958491   -1.114965
      4          1           0       -3.666830   -2.000839   -1.134797
      5          1           0       -4.145860   -0.622309   -2.130654
      6          1           0       -4.915309   -0.897330   -0.590622
      7          7           0       -1.628049   -0.166793   -1.278840
      8          1           0       -3.170999    0.944635   -0.449448
      9          1           0       -1.542386   -1.080072   -1.706821
     10          1           0       -1.671542    0.496653   -2.038616
     11          8           0       -3.437442   -0.587005    1.827973
     12          1           0       -4.323088   -0.394850    1.514804
     13          8           0       -1.344905   -0.583421    1.264324
     14         29           0        0.011769    0.083511   -0.065388
     15         17           0       -0.147401    2.412621    0.603483
     16          6           0        2.563503   -0.863532    0.417503
     17          6           0        2.660660   -0.549783   -1.059226
     18          6           0        4.009430    0.006039   -1.487792
     19          1           0        4.215626    0.953225   -0.997871
     20          1           0        4.007608    0.161210   -2.560935
     21          1           0        4.802120   -0.690518   -1.242721
     22          7           0        1.521730    0.319905   -1.399306
     23          1           0        2.490872   -1.507857   -1.547845
     24          1           0        1.778791    1.294720   -1.305043
     25          1           0        1.269373    0.191358   -2.368070
     26          8           0        3.631075   -1.391029    0.936267
     27          1           0        3.487872   -1.623720    1.860397
     28          8           0        1.537265   -0.679155    1.059309
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.512834   0.000000
     3  C    2.557437   1.525485   0.000000
     4  H    2.819575   2.156934   1.085637   0.000000
     5  H    3.469836   2.136207   1.084286   1.766789   0.000000
     6  H    2.877065   2.198173   1.082990   1.752871   1.743384
     7  N    2.390884   1.466541   2.477284   2.746106   2.696748
     8  H    2.074789   1.088907   2.168574   3.064533   2.496421
     9  H    2.870272   2.043591   2.501378   2.385012   2.677173
    10  H    3.224681   2.039052   2.872642   3.321976   2.717130
    11  O    1.301976   2.445121   3.013665   3.290828   4.021670
    12  H    1.909433   2.502061   2.712612   3.167058   3.656845
    13  O    1.218297   2.380649   3.562472   3.627147   4.401447
    14  Cu   2.762025   2.918875   4.247284   4.361220   4.695677
    15  Cl   3.733747   3.864906   5.378418   5.906490   5.716116
    16  C    5.113041   5.561769   6.711194   6.520748   7.181006
    17  C    5.537356   5.575790   6.643172   6.492180   6.890713
    18  C    6.965675   6.949595   8.045852   7.942112   8.204685
    19  H    7.135216   7.179579   8.406415   8.418929   8.583703
    20  H    7.415860   7.183393   8.184246   8.099711   8.202322
    21  H    7.628456   7.729335   8.776835   8.570397   8.992187
    22  N    4.717339   4.501339   5.645429   5.690077   5.791737
    23  H    5.674433   5.639621   6.498314   6.191198   6.720868
    24  H    5.141675   4.918753   6.177229   6.367455   6.281571
    25  H    5.053616   4.549694   5.508197   5.540107   5.481165
    26  O    6.209466   6.780553   7.884562   7.610558   8.395097
    27  H    6.179170   6.949663   8.056710   7.765512   8.672092
    28  O    4.053820   4.709430   5.927232   5.800307   6.517439
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.437063   0.000000
     8  H    2.540744   2.074574   0.000000
     9  H    3.557514   1.012217   2.886660   0.000000
    10  H    3.816006   1.009609   2.230362   1.616425   0.000000
    11  O    2.851314   3.619775   2.757456   4.040931   4.386711
    12  H    2.244110   3.888405   2.641934   4.310534   4.522418
    13  O    4.035734   2.592573   2.933699   3.018836   3.490367
    14  Cu   5.051140   2.055267   3.319495   2.542367   2.626376
    15  Cl   5.925758   3.519779   3.522186   4.413887   3.602031
    16  C    7.546528   4.575165   6.074997   4.627956   5.081164
    17  C    7.598400   4.311373   6.050897   4.285579   4.563136
    18  C    9.015096   5.643998   7.315578   5.661297   5.728661
    19  H    9.325469   5.956671   7.406961   6.147489   5.995861
    20  H    9.198972   5.788954   7.523598   5.750889   5.712975
    21  H    9.741480   6.451563   8.177630   6.373375   6.629564
    22  N    6.600841   3.189435   4.828480   3.382797   3.261433
    23  H    7.492699   4.340084   6.267214   4.058996   4.645923
    24  H    7.080004   3.707192   5.035377   4.102595   3.616606
    25  H    6.526473   3.116047   4.895451   3.155911   2.975017
    26  O    8.695735   5.836424   7.324189   5.817844   6.366397
    27  H    8.783427   6.176577   7.501493   6.190646   6.805721
    28  O    6.663752   3.968460   5.203921   4.158902   4.612603
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.958836   0.000000
    13  O    2.167124   2.994641   0.000000
    14  Cu   3.991425   4.638623   2.013330   0.000000
    15  Cl   4.617522   5.113586   3.293478   2.428472   0.000000
    16  C    6.170676   6.989196   4.008893   2.764312   4.256379
    17  C    6.747159   7.444620   4.630828   2.899206   4.407453
    18  C    8.173244   8.866068   6.049009   4.243881   5.238732
    19  H    8.302238   9.002248   6.196637   4.392987   4.871362
    20  H    8.674740   9.290928   6.620912   4.711743   5.687397
    21  H    8.793763   9.537336   6.639477   4.993265   6.126638
    22  N    5.985918   6.569993   4.016032   2.028595   3.343145
    23  H    6.883969   7.553056   4.845210   3.297891   5.192191
    24  H    6.369127   6.931025   4.459432   2.475104   2.932983
    25  H    6.353483   6.833445   4.541918   2.625937   3.971320
    26  O    7.169765   8.037150   5.051755   4.034471   5.371720
    27  H    7.002557   7.914584   4.979283   4.325110   5.575580
    28  O    5.034586   5.884899   2.891038   2.042974   3.550346
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.512814   0.000000
    18  C    2.544996   1.520457   0.000000
    19  H    2.834325   2.163497   1.086141   0.000000
    20  H    3.465058   2.138904   1.084305   1.764577   0.000000
    21  H    2.792433   2.153910   1.083332   1.762334   1.759085
    22  N    2.405537   1.472812   2.508983   2.796305   2.748483
    23  H    2.069547   1.088799   2.145112   3.055188   2.472372
    24  H    2.870712   2.059202   2.582605   2.479745   2.798166
    25  H    3.247612   2.048913   2.883947   3.337409   2.745184
    26  O    1.298876   2.373055   2.823299   3.094853   3.844691
    27  H    1.874644   3.218978   3.760121   3.916628   4.796278
    28  O    1.224367   2.401446   3.615082   3.751036   4.462620
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436049   0.000000
    23  H    2.470427   2.074130   0.000000
    24  H    3.617399   1.012537   2.901801   0.000000
    25  H    3.811092   1.009313   2.247701   1.614603   0.000000
    26  O    2.571002   3.582113   2.735786   3.958241   4.358925
    27  H    3.496778   4.274232   3.552964   4.632307   5.108443
    28  O    3.994840   2.653893   2.897131   3.089446   3.546335
                   26         27         28
    26  O    0.000000
    27  H    0.963675   0.000000
    28  O    2.214936   2.310587   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.35D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.561539    0.851421    0.027001
      2          6           0        2.799812   -0.538630   -0.520405
      3          6           0        3.830268   -0.612299   -1.642830
      4          1           0        3.512464   -0.005656   -2.485203
      5          1           0        3.920830   -1.643822   -1.964444
      6          1           0        4.819184   -0.281917   -1.349984
      7          7           0        1.494457   -1.054130   -0.945903
      8          1           0        3.119727   -1.121948    0.341635
      9          1           0        1.358786   -0.867869   -1.931542
     10          1           0        1.479957   -2.058591   -0.845112
     11          8           0        3.564732    1.598978    0.387422
     12          1           0        4.421888    1.176553    0.308646
     13          8           0        1.430899    1.272480    0.196150
     14         29           0       -0.028380   -0.107793    0.058856
     15         17           0        0.221303   -0.922544    2.332909
     16          6           0       -2.540443    0.996100   -0.276368
     17          6           0       -2.763071   -0.379741   -0.864672
     18          6           0       -4.136565   -0.963661   -0.574256
     19          1           0       -4.285659   -1.100542    0.492859
     20          1           0       -4.227218   -1.925958   -1.065667
     21          1           0       -4.914109   -0.310541   -0.951706
     22          7           0       -1.646653   -1.232451   -0.422326
     23          1           0       -2.650275   -0.233172   -1.937648
     24          1           0       -1.880910   -1.703703    0.442703
     25          1           0       -1.482488   -1.961673   -1.100558
     26          8           0       -3.565307    1.791409   -0.341305
     27          1           0       -3.344416    2.668180   -0.007913
     28          8           0       -1.459169    1.345486    0.179537
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8882863      0.2957115      0.2912453
 Leave Link  202 at Tue Jul  6 18:44:48 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.4077757252 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2212
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    297.624 Ang**2
 GePol: Cavity volume                                =    305.966 Ang**3
 Leave Link  301 at Tue Jul  6 18:44:48 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.46D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.66D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul  6 18:44:50 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul  6 18:44:50 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978   -0.004243    0.000649    0.005093 Ang=  -0.76 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05227678548    
 Leave Link  401 at Tue Jul  6 18:45:13 2021, MaxMem=  4294967296 cpu:       316.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14678832.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2202.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.73D-15 for   1886    928.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2202.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.52D-12 for   1236   1234.
 E= -2747.50451418654    
 DIIS: error= 6.92D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.50451418654     IErMin= 1 ErrMin= 6.92D-03
 ErrMax= 6.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-01 BMatP= 2.58D-01
 IDIUse=3 WtCom= 9.31D-01 WtEn= 6.92D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.81D-03 MaxDP=8.43D-01              OVMax= 5.76D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.06D-03    CP:  9.33D-01
 E= -2747.58458183576     Delta-E=       -0.080067649222 Rises=F Damp=F
 DIIS: error= 1.26D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58458183576     IErMin= 2 ErrMin= 1.26D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-03 BMatP= 2.58D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
 Coeff-Com: -0.974D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.962D-01 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.23D-03 MaxDP=1.20D-01 DE=-8.01D-02 OVMax= 1.65D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.87D-04    CP:  9.35D-01  1.14D+00
 E= -2747.58767121299     Delta-E=       -0.003089377230 Rises=F Damp=F
 DIIS: error= 4.07D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58767121299     IErMin= 3 ErrMin= 4.07D-04
 ErrMax= 4.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 5.95D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03
 Coeff-Com: -0.436D-01 0.358D+00 0.686D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.435D-01 0.357D+00 0.687D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.83D-04 MaxDP=1.34D-01 DE=-3.09D-03 OVMax= 5.20D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.39D-04    CP:  9.26D-01  1.14D+00  7.31D-01
 E= -2747.58794500818     Delta-E=       -0.000273795184 Rises=F Damp=F
 DIIS: error= 2.58D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58794500818     IErMin= 4 ErrMin= 2.58D-04
 ErrMax= 2.58D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-04 BMatP= 1.52D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
 Coeff-Com: -0.819D-03-0.620D-01 0.352D+00 0.710D+00
 Coeff-En:   0.000D+00 0.000D+00 0.371D-01 0.963D+00
 Coeff:     -0.817D-03-0.618D-01 0.352D+00 0.711D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.83D-04 MaxDP=6.73D-02 DE=-2.74D-04 OVMax= 2.89D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.16D-04    CP:  9.30D-01  1.14D+00  8.83D-01  6.90D-01
 E= -2747.58805192092     Delta-E=       -0.000106912741 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58805192092     IErMin= 5 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-05 BMatP= 4.93D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com:  0.219D-02-0.506D-01 0.125D+00 0.334D+00 0.590D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.219D-02-0.506D-01 0.125D+00 0.333D+00 0.591D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.52D-02 DE=-1.07D-04 OVMax= 1.65D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.68D-05    CP:  9.29D-01  1.14D+00  8.74D-01  8.03D-01  7.73D-01
 E= -2747.58806731341     Delta-E=       -0.000015392492 Rises=F Damp=F
 DIIS: error= 9.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58806731341     IErMin= 6 ErrMin= 9.44D-05
 ErrMax= 9.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 4.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.829D-03-0.326D-02-0.344D-01-0.414D-01 0.196D+00 0.882D+00
 Coeff:      0.829D-03-0.326D-02-0.344D-01-0.414D-01 0.196D+00 0.882D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.48D-05 MaxDP=7.47D-03 DE=-1.54D-05 OVMax= 2.36D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.67D-05    CP:  9.30D-01  1.14D+00  8.94D-01  7.88D-01  9.69D-01
                    CP:  1.18D+00
 E= -2747.58808061621     Delta-E=       -0.000013302802 Rises=F Damp=F
 DIIS: error= 8.34D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58808061621     IErMin= 7 ErrMin= 8.34D-05
 ErrMax= 8.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.38D-06 BMatP= 1.05D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.279D-03 0.125D-01-0.462D-01-0.103D+00-0.823D-01 0.305D+00
 Coeff-Com:  0.914D+00
 Coeff:     -0.279D-03 0.125D-01-0.462D-01-0.103D+00-0.823D-01 0.305D+00
 Coeff:      0.914D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.54D-05 MaxDP=3.95D-03 DE=-1.33D-05 OVMax= 2.60D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  9.29D-01  1.14D+00  8.95D-01  8.12D-01  1.07D+00
                    CP:  1.63D+00  1.66D+00
 E= -2747.58809252165     Delta-E=       -0.000011905438 Rises=F Damp=F
 DIIS: error= 7.57D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58809252165     IErMin= 8 ErrMin= 7.57D-05
 ErrMax= 7.57D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-06 BMatP= 6.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.608D-03 0.742D-02 0.507D-03-0.162D-01-0.143D+00-0.408D+00
 Coeff-Com:  0.372D+00 0.119D+01
 Coeff:     -0.608D-03 0.742D-02 0.507D-03-0.162D-01-0.143D+00-0.408D+00
 Coeff:      0.372D+00 0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.45D-05 MaxDP=5.84D-03 DE=-1.19D-05 OVMax= 3.87D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  9.30D-01  1.14D+00  9.07D-01  8.17D-01  1.26D+00
                    CP:  2.06D+00  2.99D+00  2.04D+00
 E= -2747.58810779757     Delta-E=       -0.000015275919 Rises=F Damp=F
 DIIS: error= 6.35D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58810779757     IErMin= 9 ErrMin= 6.35D-05
 ErrMax= 6.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-06 BMatP= 4.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-03-0.221D-01 0.771D-01 0.180D+00 0.166D+00-0.570D+00
 Coeff-Com: -0.165D+01 0.621D-01 0.276D+01
 Coeff:      0.520D-03-0.221D-01 0.771D-01 0.180D+00 0.166D+00-0.570D+00
 Coeff:     -0.165D+01 0.621D-01 0.276D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=1.77D-02 DE=-1.53D-05 OVMax= 1.17D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  9.30D-01  1.15D+00  9.36D-01  8.59D-01  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58813873555     Delta-E=       -0.000030937985 Rises=F Damp=F
 DIIS: error= 3.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58813873555     IErMin=10 ErrMin= 3.21D-05
 ErrMax= 3.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 3.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-03-0.140D-01 0.322D-01 0.859D-01 0.167D+00-0.269D-02
 Coeff-Com: -0.913D+00-0.686D+00 0.116D+01 0.117D+01
 Coeff:      0.574D-03-0.140D-01 0.322D-01 0.859D-01 0.167D+00-0.269D-02
 Coeff:     -0.913D+00-0.686D+00 0.116D+01 0.117D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.18D-02 DE=-3.09D-05 OVMax= 7.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.52D-05    CP:  9.30D-01  1.15D+00  9.57D-01  8.84D-01  2.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
 E= -2747.58814716395     Delta-E=       -0.000008428402 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58814716395     IErMin=11 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-04 0.115D-02-0.863D-02-0.177D-01 0.131D-01 0.118D+00
 Coeff-Com:  0.137D+00-0.212D+00-0.294D+00 0.297D+00 0.967D+00
 Coeff:      0.413D-04 0.115D-02-0.863D-02-0.177D-01 0.131D-01 0.118D+00
 Coeff:      0.137D+00-0.212D+00-0.294D+00 0.297D+00 0.967D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.67D-05 MaxDP=2.95D-03 DE=-8.43D-06 OVMax= 1.98D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.54D-06    CP:  9.30D-01  1.15D+00  9.61D-01  8.91D-01  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
                    CP:  1.12D+00
 E= -2747.58814783351     Delta-E=       -0.000000669557 Rises=F Damp=F
 DIIS: error= 6.47D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58814783351     IErMin=12 ErrMin= 6.47D-06
 ErrMax= 6.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-08 BMatP= 1.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-04 0.209D-02-0.640D-02-0.166D-01-0.123D-01 0.251D-01
 Coeff-Com:  0.166D+00 0.227D-02-0.219D+00-0.611D-01 0.299D+00 0.821D+00
 Coeff:     -0.598D-04 0.209D-02-0.640D-02-0.166D-01-0.123D-01 0.251D-01
 Coeff:      0.166D+00 0.227D-02-0.219D+00-0.611D-01 0.299D+00 0.821D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.32D-06 MaxDP=8.05D-04 DE=-6.70D-07 OVMax= 4.07D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  9.30D-01  1.15D+00  9.62D-01  8.90D-01  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.13D+00  1.43D+00
 E= -2747.58814793756     Delta-E=       -0.000000104053 Rises=F Damp=F
 DIIS: error= 6.27D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58814793756     IErMin=13 ErrMin= 6.27D-06
 ErrMax= 6.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-08 BMatP= 7.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-04 0.618D-04 0.157D-02 0.155D-02-0.271D-02-0.408D-01
 Coeff-Com:  0.265D-02 0.517D-01 0.553D-01-0.111D+00-0.236D+00 0.335D+00
 Coeff-Com:  0.943D+00
 Coeff:     -0.245D-04 0.618D-04 0.157D-02 0.155D-02-0.271D-02-0.408D-01
 Coeff:      0.265D-02 0.517D-01 0.553D-01-0.111D+00-0.236D+00 0.335D+00
 Coeff:      0.943D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.65D-06 MaxDP=6.90D-04 DE=-1.04D-07 OVMax= 2.10D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.52D-06    CP:  9.30D-01  1.15D+00  9.62D-01  8.87D-01  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.02D+00
                    CP:  1.10D+00  1.79D+00  1.56D+00
 E= -2747.58814801503     Delta-E=       -0.000000077470 Rises=F Damp=F
 DIIS: error= 5.57D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58814801503     IErMin=14 ErrMin= 5.57D-06
 ErrMax= 5.57D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 4.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-04-0.681D-03 0.202D-02 0.537D-02 0.484D-02-0.807D-02
 Coeff-Com: -0.527D-01-0.246D-02 0.713D-01 0.192D-01-0.999D-01-0.321D+00
 Coeff-Com: -0.576D-02 0.139D+01
 Coeff:      0.192D-04-0.681D-03 0.202D-02 0.537D-02 0.484D-02-0.807D-02
 Coeff:     -0.527D-01-0.246D-02 0.713D-01 0.192D-01-0.999D-01-0.321D+00
 Coeff:     -0.576D-02 0.139D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=4.62D-04 DE=-7.75D-08 OVMax= 2.38D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  9.30D-01  1.15D+00  9.61D-01  8.85D-01  2.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.08D+00  2.05D+00  2.05D+00  2.43D+00
 E= -2747.58814809168     Delta-E=       -0.000000076642 Rises=F Damp=F
 DIIS: error= 4.61D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58814809168     IErMin=15 ErrMin= 4.61D-06
 ErrMax= 4.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 2.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04-0.233D-04-0.145D-02-0.776D-03 0.187D-03 0.370D-01
 Coeff-Com: -0.701D-02-0.321D-01-0.474D-01 0.899D-01 0.180D+00-0.452D+00
 Coeff-Com: -0.917D+00 0.566D+00 0.158D+01
 Coeff:      0.174D-04-0.233D-04-0.145D-02-0.776D-03 0.187D-03 0.370D-01
 Coeff:     -0.701D-02-0.321D-01-0.474D-01 0.899D-01 0.180D+00-0.452D+00
 Coeff:     -0.917D+00 0.566D+00 0.158D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.63D-06 MaxDP=6.73D-04 DE=-7.66D-08 OVMax= 3.97D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.34D-06    CP:  9.30D-01  1.15D+00  9.59D-01  8.83D-01  2.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.06D+00
                    CP:  1.05D+00  2.43D+00  2.51D+00  3.00D+00  2.68D+00
 E= -2747.58814818340     Delta-E=       -0.000000091728 Rises=F Damp=F
 DIIS: error= 2.90D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58814818340     IErMin=16 ErrMin= 2.90D-06
 ErrMax= 2.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-04 0.656D-03-0.247D-02-0.478D-02-0.644D-02 0.209D-01
 Coeff-Com:  0.411D-01 0.251D-02-0.798D-01 0.487D-02 0.137D+00 0.619D-01
 Coeff-Com: -0.363D+00-0.856D+00 0.720D+00 0.133D+01
 Coeff:     -0.143D-04 0.656D-03-0.247D-02-0.478D-02-0.644D-02 0.209D-01
 Coeff:      0.411D-01 0.251D-02-0.798D-01 0.487D-02 0.137D+00 0.619D-01
 Coeff:     -0.363D+00-0.856D+00 0.720D+00 0.133D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.76D-06 MaxDP=6.56D-04 DE=-9.17D-08 OVMax= 3.89D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  9.30D-01  1.15D+00  9.57D-01  8.80D-01  2.17D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.02D+00  2.70D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00
 E= -2747.58814823094     Delta-E=       -0.000000047535 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58814823094     IErMin=17 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-09 BMatP= 8.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-05-0.531D-04 0.539D-03 0.707D-03 0.271D-03-0.108D-01
 Coeff-Com: -0.350D-02 0.917D-02 0.177D-01-0.229D-01-0.549D-01 0.151D+00
 Coeff-Com:  0.314D+00-0.171D+00-0.565D+00-0.448D-01 0.138D+01
 Coeff:     -0.300D-05-0.531D-04 0.539D-03 0.707D-03 0.271D-03-0.108D-01
 Coeff:     -0.350D-02 0.917D-02 0.177D-01-0.229D-01-0.549D-01 0.151D+00
 Coeff:      0.314D+00-0.171D+00-0.565D+00-0.448D-01 0.138D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=3.36D-04 DE=-4.75D-08 OVMax= 1.61D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.14D-07    CP:  9.30D-01  1.15D+00  9.56D-01  8.80D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.01D+00  2.77D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.71D+00  1.63D+00
 E= -2747.58814823926     Delta-E=       -0.000000008323 Rises=F Damp=F
 DIIS: error= 3.80D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58814823926     IErMin=18 ErrMin= 3.80D-07
 ErrMax= 3.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-10 BMatP= 1.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-05-0.222D-03 0.833D-03 0.167D-02 0.202D-02-0.682D-02
 Coeff-Com: -0.150D-01 0.688D-03 0.261D-01-0.261D-02-0.471D-01 0.788D-02
 Coeff-Com:  0.158D+00 0.218D+00-0.311D+00-0.397D+00 0.278D+00 0.109D+01
 Coeff:      0.484D-05-0.222D-03 0.833D-03 0.167D-02 0.202D-02-0.682D-02
 Coeff:     -0.150D-01 0.688D-03 0.261D-01-0.261D-02-0.471D-01 0.788D-02
 Coeff:      0.158D+00 0.218D+00-0.311D+00-0.397D+00 0.278D+00 0.109D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.34D-04 DE=-8.32D-09 OVMax= 5.40D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.87D-07    CP:  9.30D-01  1.15D+00  9.55D-01  8.80D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.00D+00  2.79D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.87D+00  1.44D+00
 E= -2747.58814824037     Delta-E=       -0.000000001106 Rises=F Damp=F
 DIIS: error= 1.66D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58814824037     IErMin=19 ErrMin= 1.66D-07
 ErrMax= 1.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 4.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-05-0.495D-05-0.647D-04-0.295D-04 0.101D-03 0.229D-02
 Coeff-Com: -0.626D-03-0.233D-02-0.205D-02 0.613D-02 0.103D-01-0.485D-01
 Coeff-Com: -0.820D-01 0.701D-01 0.148D+00-0.107D-01-0.386D+00 0.572D-01
 Coeff-Com:  0.124D+01
 Coeff:      0.101D-05-0.495D-05-0.647D-04-0.295D-04 0.101D-03 0.229D-02
 Coeff:     -0.626D-03-0.233D-02-0.205D-02 0.613D-02 0.103D-01-0.485D-01
 Coeff:     -0.820D-01 0.701D-01 0.148D+00-0.107D-01-0.386D+00 0.572D-01
 Coeff:      0.124D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.56D-07 MaxDP=3.25D-05 DE=-1.11D-09 OVMax= 2.02D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.85D-08    CP:  9.30D-01  1.15D+00  9.55D-01  8.80D-01  2.18D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.00D+00  2.81D+00  2.90D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00  1.91D+00  1.55D+00  1.45D+00
 E= -2747.58814824073     Delta-E=       -0.000000000358 Rises=F Damp=F
 DIIS: error= 6.69D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58814824073     IErMin=20 ErrMin= 6.69D-08
 ErrMax= 6.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-11 BMatP= 1.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-06 0.217D-04-0.851D-04-0.204D-03-0.193D-04 0.499D-03
 Coeff-Com:  0.217D-02-0.122D-02-0.228D-02 0.677D-03 0.604D-02-0.401D-02
 Coeff-Com: -0.232D-01-0.242D-01 0.454D-01 0.510D-01-0.452D-01-0.149D+00
 Coeff-Com:  0.162D-01 0.113D+01
 Coeff:     -0.213D-06 0.217D-04-0.851D-04-0.204D-03-0.193D-04 0.499D-03
 Coeff:      0.217D-02-0.122D-02-0.228D-02 0.677D-03 0.604D-02-0.401D-02
 Coeff:     -0.232D-01-0.242D-01 0.454D-01 0.510D-01-0.452D-01-0.149D+00
 Coeff:      0.162D-01 0.113D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.53D-05 DE=-3.58D-10 OVMax= 4.17D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58814824088     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 5.24D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58814824088     IErMin=20 ErrMin= 5.24D-08
 ErrMax= 5.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-12 BMatP= 2.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-05-0.122D-04-0.696D-04 0.527D-04-0.461D-03 0.110D-02
 Coeff-Com: -0.285D-03-0.142D-03-0.116D-02 0.140D-04 0.112D-01 0.120D-01
 Coeff-Com: -0.290D-01-0.210D-01 0.241D-01 0.860D-01-0.811D-01-0.332D+00
 Coeff-Com:  0.505D+00 0.826D+00
 Coeff:      0.617D-05-0.122D-04-0.696D-04 0.527D-04-0.461D-03 0.110D-02
 Coeff:     -0.285D-03-0.142D-03-0.116D-02 0.140D-04 0.112D-01 0.120D-01
 Coeff:     -0.290D-01-0.210D-01 0.241D-01 0.860D-01-0.811D-01-0.332D+00
 Coeff:      0.505D+00 0.826D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=2.65D-05 DE=-1.56D-10 OVMax= 1.77D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.74D-08    CP:  1.00D+00
 E= -2747.58814824091     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 5.16D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58814824091     IErMin=20 ErrMin= 5.16D-08
 ErrMax= 5.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 8.52D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.448D-05 0.475D-05-0.183D-04-0.128D-03-0.401D-04 0.238D-03
 Coeff-Com:  0.123D-03-0.400D-03-0.100D-02 0.357D-02 0.718D-02-0.138D-02
 Coeff-Com: -0.137D-01-0.556D-02 0.257D-01 0.153D-01-0.683D-01-0.148D+00
 Coeff-Com:  0.177D+00 0.101D+01
 Coeff:      0.448D-05 0.475D-05-0.183D-04-0.128D-03-0.401D-04 0.238D-03
 Coeff:      0.123D-03-0.400D-03-0.100D-02 0.357D-02 0.718D-02-0.138D-02
 Coeff:     -0.137D-01-0.556D-02 0.257D-01 0.153D-01-0.683D-01-0.148D+00
 Coeff:      0.177D+00 0.101D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.38D-08 MaxDP=9.31D-06 DE=-3.00D-11 OVMax= 1.40D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.63D-08    CP:  1.00D+00  1.32D+00
 E= -2747.58814824100     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58814824100     IErMin=20 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 2.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.292D-04 0.129D-03-0.194D-03 0.810D-04-0.669D-04
 Coeff-Com:  0.296D-03 0.247D-03-0.336D-02-0.463D-02 0.686D-02 0.858D-02
 Coeff-Com: -0.379D-02-0.280D-01 0.140D-01 0.100D+00-0.735D-01-0.250D+00
 Coeff-Com: -0.316D+00 0.155D+01
 Coeff:      0.115D-04-0.292D-04 0.129D-03-0.194D-03 0.810D-04-0.669D-04
 Coeff:      0.296D-03 0.247D-03-0.336D-02-0.463D-02 0.686D-02 0.858D-02
 Coeff:     -0.379D-02-0.280D-01 0.140D-01 0.100D+00-0.735D-01-0.250D+00
 Coeff:     -0.316D+00 0.155D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=2.80D-06 DE=-8.46D-11 OVMax= 1.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.49D-08    CP:  1.00D+00  1.29D+00  1.27D+00
 E= -2747.58814824088     Delta-E=        0.000000000121 Rises=F Damp=F
 DIIS: error= 3.62D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58814824100     IErMin=20 ErrMin= 3.62D-08
 ErrMax= 3.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 1.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-04 0.272D-04 0.505D-04-0.163D-03-0.202D-04 0.199D-03
 Coeff-Com:  0.557D-03-0.198D-02-0.411D-02-0.378D-03 0.808D-02 0.483D-02
 Coeff-Com: -0.122D-01-0.134D-01 0.285D-01 0.116D+00-0.835D-01-0.661D+00
 Coeff-Com: -0.315D+00 0.193D+01
 Coeff:      0.225D-04 0.272D-04 0.505D-04-0.163D-03-0.202D-04 0.199D-03
 Coeff:      0.557D-03-0.198D-02-0.411D-02-0.378D-03 0.808D-02 0.483D-02
 Coeff:     -0.122D-01-0.134D-01 0.285D-01 0.116D+00-0.835D-01-0.661D+00
 Coeff:     -0.315D+00 0.193D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=1.38D-06 DE= 1.21D-10 OVMax= 2.67D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.05D-08    CP:  1.00D+00  1.28D+00  1.72D+00  1.79D+00
 E= -2747.58814824090     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 2.35D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58814824100     IErMin=20 ErrMin= 2.35D-08
 ErrMax= 2.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-13 BMatP= 7.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.883D-04 0.101D-03 0.476D-04-0.222D-04-0.147D-03-0.106D-04
 Coeff-Com:  0.115D-02 0.105D-02-0.376D-02-0.179D-02 0.358D-02 0.108D-01
 Coeff-Com: -0.951D-02-0.445D-01 0.417D-01 0.133D+00 0.126D+00-0.115D+01
 Coeff-Com:  0.246D+00 0.164D+01
 Coeff:     -0.883D-04 0.101D-03 0.476D-04-0.222D-04-0.147D-03-0.106D-04
 Coeff:      0.115D-02 0.105D-02-0.376D-02-0.179D-02 0.358D-02 0.108D-01
 Coeff:     -0.951D-02-0.445D-01 0.417D-01 0.133D+00 0.126D+00-0.115D+01
 Coeff:      0.246D+00 0.164D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.95D-08 MaxDP=1.67D-06 DE=-2.82D-11 OVMax= 2.95D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.37D-09    CP:  1.00D+00  1.36D+00  2.01D+00  2.41D+00  2.12D+00
 E= -2747.58814824090     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 9.75D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58814824100     IErMin=20 ErrMin= 9.75D-09
 ErrMax= 9.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 3.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.393D-04-0.151D-04-0.259D-04-0.954D-04-0.154D-03 0.158D-02
 Coeff-Com:  0.255D-02-0.160D-02-0.498D-02-0.825D-03 0.107D-01 0.324D-03
 Coeff-Com: -0.343D-01-0.101D-01 0.971D-01 0.291D+00-0.318D+00-0.663D+00
 Coeff-Com:  0.500D+00 0.113D+01
 Coeff:      0.393D-04-0.151D-04-0.259D-04-0.954D-04-0.154D-03 0.158D-02
 Coeff:      0.255D-02-0.160D-02-0.498D-02-0.825D-03 0.107D-01 0.324D-03
 Coeff:     -0.343D-01-0.101D-01 0.971D-01 0.291D+00-0.318D+00-0.663D+00
 Coeff:      0.500D+00 0.113D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.01D-06 DE= 9.09D-13 OVMax= 1.60D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.76D-09    CP:  1.00D+00  1.36D+00  2.02D+00  2.90D+00  2.59D+00
                    CP:  1.60D+00
 E= -2747.58814824083     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 2.11D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58814824100     IErMin=20 ErrMin= 2.11D-09
 ErrMax= 2.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-14 BMatP= 1.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.816D-05-0.654D-05-0.265D-04-0.528D-04 0.518D-03 0.811D-03
 Coeff-Com: -0.506D-03-0.161D-02-0.253D-03 0.342D-02 0.456D-03-0.104D-01
 Coeff-Com: -0.871D-02 0.256D-01 0.107D+00 0.185D-01-0.321D+00-0.945D-03
 Coeff-Com:  0.431D+00 0.756D+00
 Coeff:      0.816D-05-0.654D-05-0.265D-04-0.528D-04 0.518D-03 0.811D-03
 Coeff:     -0.506D-03-0.161D-02-0.253D-03 0.342D-02 0.456D-03-0.104D-01
 Coeff:     -0.871D-02 0.256D-01 0.107D+00 0.185D-01-0.321D+00-0.945D-03
 Coeff:      0.431D+00 0.756D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.01D-09 MaxDP=4.00D-07 DE= 7.64D-11 OVMax= 3.23D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.58814824     A.U. after   27 cycles
            NFock= 27  Conv=0.30D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739180130006D+03 PE=-9.636019652534D+03 EE= 2.584843598562D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul  6 18:51:05 2021, MaxMem=  4294967296 cpu:      4932.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13361823D+03


 **** Warning!!: The largest beta MO coefficient is  0.13320860D+03

 Leave Link  801 at Tue Jul  6 18:51:06 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul  6 18:51:08 2021, MaxMem=  4294967296 cpu:        35.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul  6 18:51:08 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 15:16:05 2021, MaxMem=  4294967296 cpu:      4579.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.95D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.49D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-01 7.28D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-03 3.57D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-05 7.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.78D-07 4.68D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-09 3.25D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-11 2.39D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.35D-13 1.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.98D-15 2.48D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D-15 2.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.66D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 15:41:40 2021, MaxMem=  4294967296 cpu:     19109.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Wed Jul  7 15:42:00 2021, MaxMem=  4294967296 cpu:       232.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 15:42:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 15:46:30 2021, MaxMem=  4294967296 cpu:      3373.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.06625581D-01-1.28790363D+00-5.51695647D+00
 Polarizability= 1.82584259D+02-8.88326331D-01 1.45585025D+02
                 3.16278497D+00 3.72888137D+00 1.40987083D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000980657    0.002991472    0.000929984
      2        6          -0.001165826   -0.000410421    0.000469975
      3        6           0.000253734   -0.000465440    0.000564334
      4        1          -0.000098429   -0.000358375   -0.000835222
      5        1           0.000300061   -0.000239576   -0.000124184
      6        1          -0.000489124    0.001925383    0.002378034
      7        7           0.001917670    0.000789382   -0.003328107
      8        1          -0.001147748   -0.000699013   -0.001680925
      9        1          -0.000143538    0.000373758   -0.000692767
     10        1           0.000668561    0.000231090    0.000020817
     11        8           0.000605176   -0.000633463    0.000685150
     12        1          -0.001131280   -0.001252338   -0.001607309
     13        8           0.002274570   -0.002063967    0.002497999
     14       29          -0.003025495    0.000283964    0.001541784
     15       17           0.000411823    0.000324163   -0.000118086
     16        6          -0.001738118    0.000297273    0.000346957
     17        6          -0.000324283   -0.000223240    0.000905242
     18        6           0.000025818    0.000164318    0.000348744
     19        1          -0.000067843   -0.000018444    0.000016843
     20        1          -0.000099879    0.000056237   -0.000106596
     21        1          -0.000005211   -0.000081145   -0.000019961
     22        7           0.000569168   -0.000870306    0.001391149
     23        1           0.000521709    0.000034575   -0.000272911
     24        1           0.000444718   -0.000027980   -0.000055488
     25        1          -0.000368255   -0.000779288   -0.000135981
     26        8          -0.000491472    0.000086625   -0.000135992
     27        1          -0.000033578    0.000297882    0.000281433
     28        8           0.003317731    0.000266875   -0.003264914
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003328107 RMS     0.001144384
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 15:46:31 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003870781 RMS     0.000802314
 Search for a local minimum.
 Step number  11 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80231D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.51D-04 DEPred=-2.62D-03 R=-1.34D-01
 Trust test=-1.34D-01 RLast= 1.01D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.59248.
 Iteration  1 RMS(Cart)=  0.10961397 RMS(Int)=  0.00372592
 Iteration  2 RMS(Cart)=  0.00687812 RMS(Int)=  0.00049190
 Iteration  3 RMS(Cart)=  0.00002166 RMS(Int)=  0.00049175
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00049175
 ITry= 1 IFail=0 DXMaxC= 5.99D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.85884   0.00051   0.01234   0.00000   0.01361   2.87245
    R2        2.46038  -0.00008  -0.00120   0.00000  -0.00120   2.45918
    R3        2.30225   0.00174   0.00675   0.00000   0.00709   2.30933
    R4        2.88275  -0.00125  -0.00646   0.00000  -0.00646   2.87629
    R5        2.77136   0.00256   0.00866   0.00000   0.00933   2.78069
    R6        2.05774  -0.00043   0.00062   0.00000   0.00062   2.05835
    R7        2.05156   0.00033  -0.00002   0.00000  -0.00002   2.05154
    R8        2.04900   0.00001  -0.00004   0.00000  -0.00004   2.04897
    R9        2.04655   0.00168   0.00408   0.00000   0.00408   2.05064
   R10        1.91281  -0.00007  -0.00004   0.00000  -0.00004   1.91277
   R11        1.90789   0.00011   0.00017   0.00000   0.00017   1.90806
   R12        3.88389   0.00142  -0.01827   0.00000  -0.01887   3.86502
   R13        1.81194   0.00132   0.00128   0.00000   0.00128   1.81322
   R14        3.80464   0.00114  -0.00144   0.00000  -0.00248   3.80216
   R15        4.58915   0.00025   0.01844   0.00000   0.01844   4.60758
   R16        3.83349  -0.00052   0.01939   0.00000   0.02007   3.85356
   R17        3.86066  -0.00041  -0.02158   0.00000  -0.02107   3.83959
   R18        2.85880  -0.00089  -0.01366   0.00000  -0.01462   2.84418
   R19        2.45452  -0.00052  -0.00101   0.00000  -0.00101   2.45351
   R20        2.31372  -0.00253  -0.00662   0.00000  -0.00715   2.30657
   R21        2.87325  -0.00008  -0.00199   0.00000  -0.00199   2.87125
   R22        4.04194  -0.00006  -0.00154   0.00000  -0.00152   4.04042
   R23        2.78321  -0.00031  -0.00629   0.00000  -0.00651   2.77670
   R24        2.05753   0.00000   0.00162   0.00000   0.00162   2.05915
   R25        2.05251   0.00000   0.00015   0.00000   0.00015   2.05265
   R26        2.04904   0.00015   0.00198   0.00000   0.00195   2.05099
   R27        2.04720   0.00003   0.00009   0.00000   0.00009   2.04729
   R28        1.91342   0.00010   0.00114   0.00000   0.00114   1.91455
   R29        1.90733   0.00031   0.00015   0.00000   0.00015   1.90747
   R30        1.82108   0.00020   0.00030   0.00000   0.00030   1.82138
    A1        2.10178  -0.00197   0.00037   0.00000  -0.00073   2.10105
    A2        2.11060   0.00095  -0.00073   0.00000   0.00145   2.11205
    A3        2.06940   0.00106   0.00066   0.00000  -0.00040   2.06901
    A4        2.00094  -0.00183   0.00597   0.00000   0.00492   2.00586
    A5        1.86270  -0.00027   0.00060   0.00000   0.00259   1.86528
    A6        1.82558   0.00115  -0.00703   0.00000  -0.00708   1.81850
    A7        1.95066   0.00270   0.01942   0.00000   0.01906   1.96972
    A8        1.93709  -0.00146  -0.01303   0.00000  -0.01264   1.92445
    A9        1.87852  -0.00031  -0.00862   0.00000  -0.00925   1.86927
   A10        1.92430   0.00153   0.01411   0.00000   0.01409   1.93839
   A11        1.89716   0.00035   0.00260   0.00000   0.00265   1.89982
   A12        1.98573  -0.00387  -0.02138   0.00000  -0.02137   1.96435
   A13        1.90276  -0.00064  -0.00457   0.00000  -0.00454   1.89822
   A14        1.88247   0.00130   0.01461   0.00000   0.01455   1.89702
   A15        1.86937   0.00139  -0.00585   0.00000  -0.00577   1.86360
   A16        1.91467   0.00014   0.00836   0.00000   0.00805   1.92272
   A17        1.91084   0.00049   0.00541   0.00000   0.00572   1.91657
   A18        1.93459  -0.00050  -0.04015   0.00000  -0.03994   1.89464
   A19        1.85288  -0.00021  -0.00193   0.00000  -0.00188   1.85100
   A20        1.86711  -0.00004   0.03883   0.00000   0.03899   1.90610
   A21        1.98084   0.00012  -0.00822   0.00000  -0.00830   1.97254
   A22        1.99666  -0.00145  -0.00685   0.00000  -0.00685   1.98981
   A23        2.01114  -0.00092  -0.02353   0.00000  -0.02308   1.98806
   A24        1.38163   0.00066   0.02540   0.00000   0.02675   1.40838
   A25        1.79992  -0.00010  -0.04357   0.00000  -0.04303   1.75689
   A26        1.79245  -0.00033  -0.01868   0.00000  -0.02038   1.77207
   A27        2.63692   0.00058   0.06348   0.00000   0.06433   2.70125
   A28        1.66256   0.00063   0.01563   0.00000   0.01520   1.67776
   A29        2.91509  -0.00115  -0.01708   0.00000  -0.01693   2.89816
   A30        1.58670  -0.00012   0.02025   0.00000   0.02125   1.60796
   A31        1.68921   0.00038   0.00287   0.00000   0.00312   1.69232
   A32        1.82901  -0.00028  -0.01144   0.00000  -0.01119   1.81782
   A33        1.41993  -0.00062  -0.02197   0.00000  -0.02331   1.39661
   A34        2.00568   0.00043   0.00893   0.00000   0.00917   2.01485
   A35        2.13446   0.00014  -0.01019   0.00000  -0.01064   2.12383
   A36        2.14208  -0.00057   0.00097   0.00000   0.00120   2.14328
   A37        1.99098   0.00010   0.00450   0.00000   0.00454   1.99552
   A38        2.48936   0.00016   0.00578   0.00000   0.00592   2.49528
   A39        1.87360  -0.00028  -0.01269   0.00000  -0.01296   1.86065
   A40        1.81889   0.00011   0.00164   0.00000   0.00174   1.82063
   A41        1.98781  -0.00007   0.00146   0.00000   0.00163   1.98944
   A42        1.91082  -0.00016   0.00003   0.00000   0.00000   1.91082
   A43        1.69973  -0.00003  -0.00234   0.00000  -0.00215   1.69757
   A44        1.64649  -0.00015   0.00588   0.00000   0.00584   1.65233
   A45        1.87066   0.00033   0.00516   0.00000   0.00516   1.87582
   A46        1.93913  -0.00009  -0.00185   0.00000  -0.00187   1.93726
   A47        1.92866  -0.00002  -0.00048   0.00000  -0.00047   1.92819
   A48        1.89858   0.00008   0.00245   0.00000   0.00241   1.90099
   A49        1.89628   0.00007   0.00058   0.00000   0.00059   1.89687
   A50        1.89350   0.00004   0.00031   0.00000   0.00032   1.89383
   A51        1.93366   0.00014   0.01092   0.00000   0.01193   1.94559
   A52        1.81311   0.00010  -0.00050   0.00000  -0.00077   1.81234
   A53        2.01550  -0.00016  -0.00463   0.00000  -0.00500   2.01050
   A54        1.92909  -0.00054  -0.00774   0.00000  -0.00787   1.92122
   A55        1.91747   0.00022  -0.00085   0.00000  -0.00132   1.91615
   A56        1.84985   0.00019   0.00184   0.00000   0.00203   1.85188
   A57        1.93792  -0.00020  -0.00130   0.00000  -0.00130   1.93661
   A58        1.97524   0.00070   0.02662   0.00000   0.02778   2.00302
    D1       -0.87858   0.00290   0.18551   0.00000   0.18529  -0.69329
    D2       -3.04841   0.00085   0.15538   0.00000   0.15504  -2.89337
    D3        1.24691   0.00081   0.16787   0.00000   0.16748   1.41439
    D4        2.32073   0.00200   0.17862   0.00000   0.17817   2.49890
    D5        0.15090  -0.00004   0.14849   0.00000   0.14792   0.29882
    D6       -1.83696  -0.00009   0.16098   0.00000   0.16036  -1.67660
    D7       -0.04431   0.00103   0.06836   0.00000   0.06821   0.02390
    D8        3.04091   0.00191   0.07506   0.00000   0.07521   3.11612
    D9        0.20632   0.00006  -0.11390   0.00000  -0.11456   0.09176
   D10       -2.87860  -0.00072  -0.12066   0.00000  -0.12153  -3.00014
   D11       -1.05154  -0.00034   0.01280   0.00000   0.01222  -1.03932
   D12       -3.13630  -0.00068   0.00817   0.00000   0.00761  -3.12869
   D13        1.06578  -0.00022   0.02686   0.00000   0.02635   1.09213
   D14        1.07091   0.00005   0.03430   0.00000   0.03487   1.10578
   D15       -1.01385  -0.00030   0.02967   0.00000   0.03026  -0.98359
   D16       -3.09496   0.00016   0.04836   0.00000   0.04900  -3.04596
   D17       -3.11502   0.00047   0.02723   0.00000   0.02716  -3.08786
   D18        1.08340   0.00013   0.02261   0.00000   0.02255   1.10595
   D19       -0.99770   0.00059   0.04130   0.00000   0.04128  -0.95642
   D20        1.64310  -0.00022  -0.07012   0.00000  -0.07054   1.57256
   D21       -2.61333  -0.00011  -0.06442   0.00000  -0.06484  -2.67817
   D22       -0.41497   0.00004  -0.09799   0.00000  -0.09883  -0.51380
   D23       -0.55729   0.00049  -0.09175   0.00000  -0.09174  -0.64902
   D24        1.46947   0.00060  -0.08605   0.00000  -0.08604   1.38343
   D25       -2.61535   0.00075  -0.11962   0.00000  -0.12003  -2.73538
   D26       -2.68852   0.00083  -0.08166   0.00000  -0.08157  -2.77008
   D27       -0.66176   0.00094  -0.07597   0.00000  -0.07587  -0.73763
   D28        1.53660   0.00109  -0.10953   0.00000  -0.10985   1.42675
   D29        0.41760   0.00013   0.04374   0.00000   0.04455   0.46215
   D30       -1.20436  -0.00069   0.01621   0.00000   0.01641  -1.18796
   D31       -2.95300  -0.00098   0.02823   0.00000   0.02918  -2.92382
   D32        1.66994   0.00071   0.10087   0.00000   0.10057   1.77052
   D33       -1.66922   0.00027   0.03436   0.00000   0.03465  -1.63457
   D34        2.99200  -0.00056   0.00684   0.00000   0.00650   2.99850
   D35        1.24337  -0.00085   0.01885   0.00000   0.01928   1.26264
   D36       -0.41688   0.00084   0.09149   0.00000   0.09067  -0.32621
   D37        2.57634   0.00048   0.01613   0.00000   0.01644   2.59278
   D38        0.95437  -0.00035  -0.01139   0.00000  -0.01171   0.94267
   D39       -0.79426  -0.00064   0.00062   0.00000   0.00107  -0.79319
   D40       -2.45451   0.00105   0.07326   0.00000   0.07246  -2.38205
   D41       -0.35037  -0.00009   0.03341   0.00000   0.03332  -0.31705
   D42        1.43672  -0.00027  -0.01138   0.00000  -0.01116   1.42556
   D43       -2.08790  -0.00088   0.01784   0.00000   0.01836  -2.06953
   D44       -3.01480  -0.00054  -0.01957   0.00000  -0.01927  -3.03406
   D45       -2.29372  -0.00078  -0.05023   0.00000  -0.04982  -2.34354
   D46        1.91775  -0.00027  -0.04618   0.00000  -0.04596   1.87178
   D47       -0.09986  -0.00049  -0.04577   0.00000  -0.04544  -0.14530
   D48       -0.60310  -0.00011  -0.03232   0.00000  -0.03237  -0.63547
   D49       -2.67482   0.00040  -0.02827   0.00000  -0.02851  -2.70333
   D50        1.59076   0.00018  -0.02787   0.00000  -0.02798   1.56277
   D51        2.15433  -0.00071  -0.00255   0.00000  -0.00233   2.15200
   D52        0.08261  -0.00020   0.00149   0.00000   0.00153   0.08414
   D53       -1.93500  -0.00042   0.00190   0.00000   0.00206  -1.93294
   D54        0.33908  -0.00033   0.01137   0.00000   0.01145   0.35054
   D55       -1.73263   0.00018   0.01541   0.00000   0.01531  -1.71732
   D56        2.53295  -0.00004   0.01582   0.00000   0.01584   2.54878
   D57        1.56285  -0.00133  -0.08418   0.00000  -0.08314   1.47972
   D58        2.76522  -0.00052  -0.02028   0.00000  -0.02017   2.74506
   D59       -1.84802   0.00010   0.00041   0.00000   0.00052  -1.84750
   D60       -0.19369   0.00038  -0.00016   0.00000  -0.00035  -0.19403
   D61       -0.68748  -0.00001   0.00686   0.00000   0.00688  -0.68060
   D62       -0.65362  -0.00013  -0.00944   0.00000  -0.00942  -0.66303
   D63       -2.90724   0.00023   0.01176   0.00000   0.01176  -2.89548
   D64        1.39540  -0.00008   0.01045   0.00000   0.01051   1.40591
   D65        2.49996   0.00000   0.01300   0.00000   0.01289   2.51285
   D66        2.53383  -0.00012  -0.00330   0.00000  -0.00341   2.53042
   D67        0.28021   0.00024   0.01791   0.00000   0.01776   0.29797
   D68       -1.70033  -0.00007   0.01659   0.00000   0.01651  -1.68382
   D69       -3.07297  -0.00026   0.00273   0.00000   0.00266  -3.07031
   D70        0.02255  -0.00025  -0.00384   0.00000  -0.00376   0.01878
   D71       -0.00117  -0.00048  -0.01028   0.00000  -0.00997  -0.01113
   D72       -3.09332  -0.00050  -0.00388   0.00000  -0.00369  -3.09701
   D73       -1.08974   0.00015   0.02204   0.00000   0.02215  -1.06759
   D74        1.01656   0.00017   0.02123   0.00000   0.02133   1.03789
   D75        1.06961  -0.00021   0.00954   0.00000   0.00945   1.07906
   D76       -3.10728  -0.00019   0.00873   0.00000   0.00864  -3.09864
   D77       -3.11986   0.00006   0.01715   0.00000   0.01715  -3.10271
   D78       -1.01356   0.00008   0.01634   0.00000   0.01634  -0.99723
   D79       -0.40633   0.00012  -0.01848   0.00000  -0.01865  -0.42498
   D80        1.59376   0.00002  -0.01735   0.00000  -0.01729   1.57647
   D81       -2.65409   0.00006  -0.02015   0.00000  -0.02023  -2.67432
   D82       -2.62794   0.00027  -0.01543   0.00000  -0.01554  -2.64348
   D83       -0.62785   0.00016  -0.01430   0.00000  -0.01419  -0.64203
   D84        1.40749   0.00020  -0.01711   0.00000  -0.01712   1.39037
   D85       -3.05317   0.00016  -0.01375   0.00000  -0.01388  -3.06705
   D86       -1.05307   0.00006  -0.01262   0.00000  -0.01253  -1.06560
   D87        0.98226   0.00010  -0.01543   0.00000  -0.01547   0.96679
   D88        1.53903   0.00028  -0.02008   0.00000  -0.02024   1.51879
   D89       -2.74406   0.00017  -0.01895   0.00000  -0.01888  -2.76295
   D90       -0.70873   0.00021  -0.02176   0.00000  -0.02182  -0.73055
         Item               Value     Threshold  Converged?
 Maximum Force            0.003871     0.000450     NO 
 RMS     Force            0.000802     0.000300     NO 
 Maximum Displacement     0.598556     0.001800     NO 
 RMS     Displacement     0.111392     0.001200     NO 
 Predicted change in Energy=-4.783938D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 15:46:35 2021, MaxMem=  4294967296 cpu:        56.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.494268   -0.562394    0.923378
      2          6           0       -2.837010   -0.095002   -0.481821
      3          6           0       -4.033213   -0.790911   -1.115454
      4          1           0       -3.869365   -1.861793   -1.185814
      5          1           0       -4.180861   -0.394404   -2.113762
      6          1           0       -4.954261   -0.615176   -0.569251
      7          7           0       -1.610619   -0.221598   -1.285058
      8          1           0       -3.036778    0.969672   -0.367849
      9          1           0       -1.566266   -1.138251   -1.712050
     10          1           0       -1.630664    0.440679   -2.046953
     11          8           0       -3.439368   -0.822979    1.779163
     12          1           0       -4.325416   -0.711593    1.428197
     13          8           0       -1.332371   -0.651416    1.291439
     14         29           0        0.002915    0.025610   -0.052755
     15         17           0       -0.224232    2.384664    0.520156
     16          6           0        2.605645   -0.792084    0.450269
     17          6           0        2.684059   -0.570467   -1.036334
     18          6           0        4.008609   -0.000697   -1.515407
     19          1           0        4.196875    0.972690   -1.071625
     20          1           0        3.982501    0.104034   -2.595363
     21          1           0        4.823633   -0.664818   -1.253894
     22          7           0        1.516569    0.243461   -1.401754
     23          1           0        2.538771   -1.561867   -1.464544
     24          1           0        1.748714    1.228209   -1.348583
     25          1           0        1.264193    0.066779   -2.362981
     26          8           0        3.689237   -1.243773    1.004798
     27          1           0        3.548793   -1.421620    1.941610
     28          8           0        1.571140   -0.610016    1.071944
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520036   0.000000
     3  C    2.564646   1.522065   0.000000
     4  H    2.833376   2.164004   1.085626   0.000000
     5  H    3.478079   2.135137   1.084267   1.763902   0.000000
     6  H    2.877898   2.181967   1.085150   1.763861   1.741379
     7  N    2.402949   1.471480   2.494363   2.793210   2.706060
     8  H    2.075768   1.089233   2.156722   3.062591   2.493560
     9  H    2.852767   2.053442   2.561718   2.470770   2.747870
    10  H    3.251896   2.047404   2.856002   3.324864   2.684275
    11  O    1.301340   2.450475   2.955078   3.170981   3.986019
    12  H    1.905310   2.498740   2.561608   2.892058   3.559070
    13  O    1.222047   2.391231   3.620379   3.746750   4.446948
    14  Cu   2.744905   2.874686   4.252807   4.454286   4.682749
    15  Cl   3.741765   3.738892   5.221862   5.850618   5.505966
    16  C    5.126958   5.565717   6.820992   6.763638   7.265609
    17  C    5.536750   5.569179   6.721354   6.681110   6.951185
    18  C    6.967825   6.923850   8.090445   8.101530   8.220733
    19  H    7.148980   7.138864   8.417040   8.550530   8.552278
    20  H    7.400959   7.142297   8.200166   8.216027   8.192732
    21  H    7.635619   7.720507   8.858825   8.775283   9.049498
    22  N    4.705576   4.462564   5.652607   5.786796   5.777070
    23  H    5.659735   5.658309   6.626252   6.421203   6.851125
    24  H    5.135266   4.850879   6.128774   6.413846   6.195017
    25  H    5.032101   4.514953   5.509489   5.608790   5.470230
    26  O    6.221466   6.791289   8.021022   7.893870   8.507954
    27  H    6.188187   6.957831   8.199406   8.062481   8.789128
    28  O    4.068401   4.702256   6.018822   6.021920   6.578810
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441981   0.000000
     8  H    2.495806   2.072276   0.000000
     9  H    3.613601   1.012197   2.900452   0.000000
    10  H    3.787444   1.009701   2.253083   1.615341   0.000000
    11  O    2.802344   3.618761   2.825834   3.974478   4.416718
    12  H    2.096316   3.869364   2.777233   4.201916   4.545997
    13  O    4.072047   2.626881   2.878570   3.051666   3.525125
    14  Cu   5.025034   2.045281   3.198480   2.563233   2.611070
    15  Cl   5.706052   3.460270   3.271265   4.381179   3.513856
    16  C    7.630393   4.594964   5.967415   4.711719   5.069727
    17  C    7.652719   4.315997   5.962121   4.340994   4.545393
    18  C    9.033595   5.628284   7.203887   5.693147   5.681439
    19  H    9.301451   5.932863   7.267809   6.170900   5.932496
    20  H    9.191741   5.753774   7.414946   5.754331   5.649929
    21  H    9.801960   6.449574   8.077295   6.423772   6.596136
    22  N    6.580422   3.163732   4.725390   3.392533   3.218734
    23  H    7.605479   4.364169   6.220786   4.134252   4.661928
    24  H    6.995377   3.659384   4.891791   4.089173   3.539509
    25  H    6.507819   3.083767   4.826398   3.144409   2.935962
    26  O    8.808111   5.863169   7.212682   5.917154   6.360181
    27  H    8.902624   6.202497   7.377102   6.292326   6.797321
    28  O    6.728627   3.978683   5.079502   4.227645   4.591626
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959513   0.000000
    13  O    2.169503   2.996772   0.000000
    14  Cu   3.990656   4.633696   2.012016   0.000000
    15  Cl   4.712873   5.218339   3.322745   2.438229   0.000000
    16  C    6.189434   7.000174   4.029308   2.774141   4.254975
    17  C    6.744416   7.431458   4.642929   2.917408   4.428727
    18  C    8.185518   8.867139   6.068599   4.264461   5.267865
    19  H    8.346474   9.039655   6.228511   4.418638   4.906488
    20  H    8.664870   9.266918   6.627654   4.723147   5.710020
    21  H    8.803501   9.534196   6.661477   5.015850   6.158533
    22  N    5.984716   6.561215   4.021262   2.039217   3.362868
    23  H    6.841472   7.497198   4.838399   3.308141   5.210406
    24  H    6.395808   6.954739   4.471665   2.484599   2.953319
    25  H    6.330285   6.798722   4.540125   2.632426   3.987541
    26  O    7.182877   8.043454   5.064543   4.039644   5.358701
    27  H    7.015637   7.922810   4.984145   4.318011   5.544732
    28  O    5.064653   5.908182   2.912091   2.031822   3.534960
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.505075   0.000000
    18  C    2.541355   1.519402   0.000000
    19  H    2.821808   2.161294   1.086217   0.000000
    20  H    3.460439   2.138101   1.085336   1.767002   0.000000
    21  H    2.799971   2.152675   1.083379   1.762804   1.760164
    22  N    2.385043   1.469369   2.506550   2.797285   2.743167
    23  H    2.064836   1.089654   2.144822   3.054124   2.477566
    24  H    2.837566   2.051245   2.577822   2.476992   2.794286
    25  H    3.232881   2.045017   2.873109   3.330000   2.728477
    26  O    1.298344   2.372750   2.828192   3.079275   3.855353
    27  H    1.873484   3.215646   3.765823   3.902860   4.806231
    28  O    1.220585   2.384322   3.606510   3.740899   4.446760
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.432711   0.000000
    23  H    2.463669   2.075584   0.000000
    24  H    3.612152   1.013138   2.902096   0.000000
    25  H    3.799332   1.009390   2.254823   1.616380   0.000000
    26  O    2.593016   3.567050   2.742701   3.926159   4.352048
    27  H    3.522671   4.252119   3.555517   4.592086   5.095512
    28  O    3.998904   2.617362   2.876822   3.044594   3.514397
                   26         27         28
    26  O    0.000000
    27  H    0.963831   0.000000
    28  O    2.211897   2.307841   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.50D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.542667    0.901680   -0.045348
      2          6           0        2.773422   -0.551232   -0.427848
      3          6           0        3.911679   -0.782641   -1.411465
      4          1           0        3.737905   -0.250294   -2.341515
      5          1           0        3.980367   -1.843551   -1.624512
      6          1           0        4.874437   -0.480340   -1.012388
      7          7           0        1.485868   -1.075615   -0.910012
      8          1           0        2.986478   -1.046020    0.518842
      9          1           0        1.403222   -0.933433   -1.908759
     10          1           0        1.447566   -2.074261   -0.766013
     11          8           0        3.552331    1.698328    0.153190
     12          1           0        4.407786    1.286214    0.015263
     13          8           0        1.413734    1.333957    0.133665
     14         29           0       -0.022246   -0.072222    0.039706
     15         17           0        0.260799   -0.886122    2.320586
     16          6           0       -2.579751    0.962034   -0.252429
     17          6           0       -2.776433   -0.398388   -0.865471
     18          6           0       -4.132642   -1.022377   -0.582777
     19          1           0       -4.280255   -1.166104    0.483723
     20          1           0       -4.192972   -1.985572   -1.079335
     21          1           0       -4.926973   -0.390139   -0.960962
     22          7           0       -1.638462   -1.221851   -0.434223
     23          1           0       -2.670487   -0.229050   -1.936660
     24          1           0       -1.861163   -1.696107    0.432918
     25          1           0       -1.464975   -1.947742   -1.113820
     26          8           0       -3.617269    1.742053   -0.281136
     27          1           0       -3.402764    2.614128    0.068784
     28          8           0       -1.497810    1.316738    0.187362
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9051943      0.2950542      0.2886742
 Leave Link  202 at Wed Jul  7 15:46:36 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.0677532414 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.27D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    296.464 Ang**2
 GePol: Cavity volume                                =    305.507 Ang**3
 Leave Link  301 at Wed Jul  7 15:46:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.31D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 15:46:38 2021, MaxMem=  4294967296 cpu:        26.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 15:46:38 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999909    0.013324    0.000455    0.001989 Ang=   1.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999839    0.017674   -0.000256   -0.003088 Ang=   2.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.08D-01
 Max alpha theta=  6.222 degrees.
 Max  beta theta=  6.147 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul  7 15:47:14 2021, MaxMem=  4294967296 cpu:       424.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.66D-15 for   2187.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.03D-15 for   1673    250.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2187.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.90D-13 for   1558   1544.
 E= -2747.58875069350    
 DIIS: error= 7.40D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58875069350     IErMin= 1 ErrMin= 7.40D-04
 ErrMax= 7.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-03 BMatP= 1.65D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.40D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.140 Goal=   None    Shift=    0.000
 Gap=   234.948 Goal=   None    Shift=    0.000
 RMSDP=1.24D-03 MaxDP=2.06D-01              OVMax= 4.28D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.92D-04    CP:  1.02D+00
 E= -2747.58893122254     Delta-E=       -0.000180529040 Rises=F Damp=F
 DIIS: error= 1.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58893122254     IErMin= 2 ErrMin= 1.99D-04
 ErrMax= 1.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 1.65D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
 Coeff-Com:  0.902D-01 0.910D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.900D-01 0.910D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=1.63D-02 DE=-1.81D-04 OVMax= 1.53D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.14D-04    CP:  1.01D+00  1.03D+00
 E= -2747.58893534650     Delta-E=       -0.000004123962 Rises=F Damp=F
 DIIS: error= 1.90D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58893534650     IErMin= 3 ErrMin= 1.90D-04
 ErrMax= 1.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-05 BMatP= 1.11D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
 Coeff-Com: -0.104D-01 0.485D+00 0.525D+00
 Coeff-En:   0.000D+00 0.446D+00 0.554D+00
 Coeff:     -0.104D-01 0.485D+00 0.525D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.39D-05 MaxDP=1.04D-02 DE=-4.12D-06 OVMax= 8.61D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.02D+00  1.05D+00  6.50D-01
 E= -2747.58895261963     Delta-E=       -0.000017273126 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58895261963     IErMin= 4 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-07 BMatP= 9.80D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-02 0.136D+00 0.168D+00 0.701D+00
 Coeff:     -0.481D-02 0.136D+00 0.168D+00 0.701D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.92D-06 MaxDP=5.47D-04 DE=-1.73D-05 OVMax= 1.09D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.74D-06    CP:  1.02D+00  1.05D+00  6.65D-01  9.94D-01
 E= -2747.58895274580     Delta-E=       -0.000000126170 Rises=F Damp=F
 DIIS: error= 5.37D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58895274580     IErMin= 5 ErrMin= 5.37D-06
 ErrMax= 5.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 6.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-03-0.181D-01-0.859D-02 0.325D+00 0.702D+00
 Coeff:     -0.453D-03-0.181D-01-0.859D-02 0.325D+00 0.702D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.50D-06 MaxDP=2.66D-04 DE=-1.26D-07 OVMax= 4.87D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.81D-06    CP:  1.02D+00  1.05D+00  6.71D-01  1.09D+00  7.88D-01
 E= -2747.58895278077     Delta-E=       -0.000000034967 Rises=F Damp=F
 DIIS: error= 2.09D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58895278077     IErMin= 6 ErrMin= 2.09D-06
 ErrMax= 2.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-08 BMatP= 1.72D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-03-0.203D-01-0.182D-01 0.923D-01 0.322D+00 0.624D+00
 Coeff:      0.200D-03-0.203D-01-0.182D-01 0.923D-01 0.322D+00 0.624D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.32D-06 MaxDP=1.35D-04 DE=-3.50D-08 OVMax= 2.42D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.40D-07    CP:  1.02D+00  1.05D+00  6.72D-01  1.10D+00  8.95D-01
                    CP:  8.88D-01
 E= -2747.58895278644     Delta-E=       -0.000000005676 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58895278644     IErMin= 7 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 1.80D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.857D-04-0.257D-02-0.288D-02-0.115D-01-0.626D-02 0.130D+00
 Coeff-Com:  0.893D+00
 Coeff:      0.857D-04-0.257D-02-0.288D-02-0.115D-01-0.626D-02 0.130D+00
 Coeff:      0.893D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.29D-07 MaxDP=8.60D-05 DE=-5.68D-09 OVMax= 3.04D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.25D-07    CP:  1.02D+00  1.05D+00  6.72D-01  1.11D+00  9.05D-01
                    CP:  9.49D-01  1.53D+00
 E= -2747.58895278964     Delta-E=       -0.000000003195 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58895278964     IErMin= 8 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.372D-02 0.319D-02-0.235D-01-0.742D-01-0.945D-01
 Coeff-Com:  0.287D+00 0.899D+00
 Coeff:     -0.175D-04 0.372D-02 0.319D-02-0.235D-01-0.742D-01-0.945D-01
 Coeff:      0.287D+00 0.899D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.95D-07 MaxDP=1.13D-04 DE=-3.20D-09 OVMax= 3.32D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.17D-07    CP:  1.02D+00  1.05D+00  6.70D-01  1.11D+00  9.25D-01
                    CP:  9.67D-01  2.21D+00  1.42D+00
 E= -2747.58895279253     Delta-E=       -0.000000002890 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58895279253     IErMin= 9 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-04 0.456D-02 0.454D-02-0.139D-02-0.344D-01-0.179D+00
 Coeff-Com: -0.757D+00 0.566D+00 0.140D+01
 Coeff:     -0.926D-04 0.456D-02 0.454D-02-0.139D-02-0.344D-01-0.179D+00
 Coeff:     -0.757D+00 0.566D+00 0.140D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-06 MaxDP=1.76D-04 DE=-2.89D-09 OVMax= 7.01D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.09D-07    CP:  1.02D+00  1.05D+00  6.68D-01  1.11D+00  9.33D-01
                    CP:  1.07D+00  3.00D+00  2.89D+00  2.34D+00
 E= -2747.58895279762     Delta-E=       -0.000000005090 Rises=F Damp=F
 DIIS: error= 1.19D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58895279762     IErMin=10 ErrMin= 1.19D-06
 ErrMax= 1.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-10 BMatP= 1.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04-0.339D-02-0.275D-02 0.309D-01 0.911D-01 0.616D-01
 Coeff-Com: -0.653D+00-0.103D+01 0.452D+00 0.205D+01
 Coeff:     -0.113D-04-0.339D-02-0.275D-02 0.309D-01 0.911D-01 0.616D-01
 Coeff:     -0.653D+00-0.103D+01 0.452D+00 0.205D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=3.47D-04 DE=-5.09D-09 OVMax= 1.41D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  1.02D+00  1.05D+00  6.66D-01  1.11D+00  9.53D-01
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58895280364     Delta-E=       -0.000000006022 Rises=F Damp=F
 DIIS: error= 4.57D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58895280364     IErMin=11 ErrMin= 4.57D-07
 ErrMax= 4.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 7.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04-0.363D-02-0.332D-02 0.155D-01 0.614D-01 0.962D-01
 Coeff-Com: -0.132D-01-0.772D+00-0.261D+00 0.987D+00 0.894D+00
 Coeff:      0.328D-04-0.363D-02-0.332D-02 0.155D-01 0.614D-01 0.962D-01
 Coeff:     -0.132D-01-0.772D+00-0.261D+00 0.987D+00 0.894D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.47D-04 DE=-6.02D-09 OVMax= 6.22D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.89D-07    CP:  1.02D+00  1.05D+00  6.64D-01  1.11D+00  9.57D-01
                    CP:  1.21D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00
 E= -2747.58895280456     Delta-E=       -0.000000000917 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58895280456     IErMin=12 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 2.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.508D-05 0.386D-03 0.295D-03-0.535D-02-0.132D-01-0.837D-02
 Coeff-Com:  0.142D+00 0.127D+00-0.956D-01-0.345D+00 0.885D-01 0.111D+01
 Coeff:      0.508D-05 0.386D-03 0.295D-03-0.535D-02-0.132D-01-0.837D-02
 Coeff:      0.142D+00 0.127D+00-0.956D-01-0.345D+00 0.885D-01 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=3.34D-05 DE=-9.17D-10 OVMax= 1.78D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.85D-08    CP:  1.02D+00  1.05D+00  6.64D-01  1.11D+00  9.61D-01
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.31D+00
 E= -2747.58895280478     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58895280478     IErMin=13 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 5.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.849D-05 0.134D-02 0.122D-02-0.707D-02-0.251D-01-0.336D-01
 Coeff-Com:  0.639D-01 0.300D+00 0.375D-01-0.452D+00-0.254D+00 0.466D+00
 Coeff-Com:  0.902D+00
 Coeff:     -0.849D-05 0.134D-02 0.122D-02-0.707D-02-0.251D-01-0.336D-01
 Coeff:      0.639D-01 0.300D+00 0.375D-01-0.452D+00-0.254D+00 0.466D+00
 Coeff:      0.902D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=1.13D-05 DE=-2.23D-10 OVMax= 8.91D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.58D-08    CP:  1.02D+00  1.05D+00  6.64D-01  1.11D+00  9.61D-01
                    CP:  1.24D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.63D+00  1.43D+00  1.41D+00
 E= -2747.58895280477     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.26D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58895280478     IErMin=14 ErrMin= 1.26D-07
 ErrMax= 1.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 2.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-05 0.152D-03 0.163D-03 0.796D-03-0.309D-03-0.381D-02
 Coeff-Com: -0.495D-01 0.193D-01 0.495D-01 0.486D-01-0.117D+00-0.380D+00
 Coeff-Com:  0.210D+00 0.122D+01
 Coeff:     -0.437D-05 0.152D-03 0.163D-03 0.796D-03-0.309D-03-0.381D-02
 Coeff:     -0.495D-01 0.193D-01 0.495D-01 0.486D-01-0.117D+00-0.380D+00
 Coeff:      0.210D+00 0.122D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.28D-05 DE= 1.09D-11 OVMax= 7.91D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.77D-08    CP:  1.02D+00  1.05D+00  6.64D-01  1.11D+00  9.61D-01
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.50D+00  1.91D+00  2.06D+00
 E= -2747.58895280485     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58895280485     IErMin=15 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 1.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.412D-05-0.865D-03-0.779D-03 0.507D-02 0.168D-01 0.215D-01
 Coeff-Com: -0.599D-01-0.199D+00-0.460D-02 0.327D+00 0.119D+00-0.456D+00
 Coeff-Com: -0.560D+00 0.465D+00 0.133D+01
 Coeff:      0.412D-05-0.865D-03-0.779D-03 0.507D-02 0.168D-01 0.215D-01
 Coeff:     -0.599D-01-0.199D+00-0.460D-02 0.327D+00 0.119D+00-0.456D+00
 Coeff:     -0.560D+00 0.465D+00 0.133D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.61D-05 DE=-8.00D-11 OVMax= 8.73D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.84D-08    CP:  1.02D+00  1.05D+00  6.64D-01  1.11D+00  9.61D-01
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.67D+00  1.56D+00  2.47D+00  3.00D+00  2.31D+00
 E= -2747.58895280493     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 8.02D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58895280493     IErMin=16 ErrMin= 8.02D-08
 ErrMax= 8.02D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-05-0.341D-03-0.326D-03 0.736D-03 0.471D-02 0.887D-02
 Coeff-Com:  0.242D-01-0.693D-01-0.401D-01 0.489D-01 0.117D+00 0.192D+00
 Coeff-Com: -0.327D+00-0.854D+00 0.354D+00 0.154D+01
 Coeff:      0.442D-05-0.341D-03-0.326D-03 0.736D-03 0.471D-02 0.887D-02
 Coeff:      0.242D-01-0.693D-01-0.401D-01 0.489D-01 0.117D+00 0.192D+00
 Coeff:     -0.327D+00-0.854D+00 0.354D+00 0.154D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-07 MaxDP=1.91D-05 DE=-7.82D-11 OVMax= 1.00D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.02D+00  1.05D+00  6.64D-01  1.11D+00  9.61D-01
                    CP:  1.26D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  1.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58895280489     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 4.69D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58895280493     IErMin=17 ErrMin= 4.69D-08
 ErrMax= 4.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 6.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-05 0.644D-03 0.577D-03-0.375D-02-0.126D-01-0.158D-01
 Coeff-Com:  0.433D-01 0.153D+00-0.262D-02-0.237D+00-0.981D-01 0.337D+00
 Coeff-Com:  0.422D+00-0.303D+00-0.100D+01-0.807D-01 0.180D+01
 Coeff:     -0.302D-05 0.644D-03 0.577D-03-0.375D-02-0.126D-01-0.158D-01
 Coeff:      0.433D-01 0.153D+00-0.262D-02-0.237D+00-0.981D-01 0.337D+00
 Coeff:      0.422D+00-0.303D+00-0.100D+01-0.807D-01 0.180D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.47D-07 MaxDP=1.82D-05 DE= 3.18D-11 OVMax= 9.25D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.94D-08    CP:  1.02D+00  1.05D+00  6.65D-01  1.11D+00  9.61D-01
                    CP:  1.26D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00
 E= -2747.58895280496     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.81D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58895280496     IErMin=18 ErrMin= 1.81D-08
 ErrMax= 1.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-13 BMatP= 2.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05 0.235D-03 0.219D-03-0.102D-02-0.395D-02-0.601D-02
 Coeff-Com:  0.311D-02 0.514D-01 0.112D-01-0.648D-01-0.544D-01 0.184D-01
 Coeff-Com:  0.183D+00 0.177D+00-0.298D+00-0.464D+00 0.352D+00 0.110D+01
 Coeff:     -0.197D-05 0.235D-03 0.219D-03-0.102D-02-0.395D-02-0.601D-02
 Coeff:      0.311D-02 0.514D-01 0.112D-01-0.648D-01-0.544D-01 0.184D-01
 Coeff:      0.183D+00 0.177D+00-0.298D+00-0.464D+00 0.352D+00 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.88D-08 MaxDP=6.07D-06 DE=-6.82D-11 OVMax= 3.03D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.72D-08    CP:  1.02D+00  1.05D+00  6.65D-01  1.11D+00  9.60D-01
                    CP:  1.27D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.34D+00
 E= -2747.58895280488     Delta-E=        0.000000000086 Rises=F Damp=F
 DIIS: error= 8.78D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58895280496     IErMin=19 ErrMin= 8.78D-09
 ErrMax= 8.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-13 BMatP= 7.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.647D-06-0.205D-03-0.179D-03 0.132D-02 0.429D-02 0.482D-02
 Coeff-Com: -0.184D-01-0.520D-01 0.747D-02 0.833D-01 0.240D-01-0.149D+00
 Coeff-Com: -0.118D+00 0.209D+00 0.340D+00-0.157D+00-0.668D+00 0.449D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.647D-06-0.205D-03-0.179D-03 0.132D-02 0.429D-02 0.482D-02
 Coeff:     -0.184D-01-0.520D-01 0.747D-02 0.833D-01 0.240D-01-0.149D+00
 Coeff:     -0.118D+00 0.209D+00 0.340D+00-0.157D+00-0.668D+00 0.449D+00
 Coeff:      0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.34D-08 MaxDP=2.99D-06 DE= 8.64D-11 OVMax= 1.41D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.90D-09    CP:  1.02D+00  1.05D+00  6.65D-01  1.11D+00  9.60D-01
                    CP:  1.27D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.51D+00  1.62D+00
 E= -2747.58895280509     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 4.36D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58895280509     IErMin=20 ErrMin= 4.36D-09
 ErrMax= 4.36D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-14 BMatP= 2.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-06-0.724D-04-0.657D-04 0.375D-03 0.132D-02 0.169D-02
 Coeff-Com: -0.308D-02-0.175D-01 0.231D-04 0.232D-01 0.138D-01-0.250D-01
 Coeff-Com: -0.490D-01-0.246D-02 0.102D+00 0.578D-01-0.155D+00-0.131D+00
 Coeff-Com:  0.145D+00 0.104D+01
 Coeff:      0.468D-06-0.724D-04-0.657D-04 0.375D-03 0.132D-02 0.169D-02
 Coeff:     -0.308D-02-0.175D-01 0.231D-04 0.232D-01 0.138D-01-0.250D-01
 Coeff:     -0.490D-01-0.246D-02 0.102D+00 0.578D-01-0.155D+00-0.131D+00
 Coeff:      0.145D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.04D-09 MaxDP=5.80D-07 DE=-2.16D-10 OVMax= 2.77D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.58895281     A.U. after   20 cycles
            NFock= 20  Conv=0.50D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739180709615D+03 PE=-9.637282260029D+03 EE= 2.585444844368D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 15:52:07 2021, MaxMem=  4294967296 cpu:      3606.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13842804D+03


 **** Warning!!: The largest beta MO coefficient is  0.13675535D+03

 Leave Link  801 at Wed Jul  7 15:52:07 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 15:52:10 2021, MaxMem=  4294967296 cpu:        41.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 15:52:11 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 15:58:41 2021, MaxMem=  4294967296 cpu:      4683.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.12D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 7.75D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-03 3.87D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.17D-05 7.49D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.27D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-09 3.20D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.93D-11 2.70D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.42D-13 2.03D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-15 4.24D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.34 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 16:24:16 2021, MaxMem=  4294967296 cpu:     19200.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Wed Jul  7 16:24:36 2021, MaxMem=  4294967296 cpu:       244.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 16:24:36 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 16:29:03 2021, MaxMem=  4294967296 cpu:      3358.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 3.80273151D-01-1.36286988D+00-5.44688421D+00
 Polarizability= 1.83095572D+02-8.68348532D-01 1.46553938D+02
                 2.45243877D+00 3.69204356D+00 1.39360272D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001271152    0.000819344    0.000290293
      2        6           0.000353344   -0.000574958    0.000510157
      3        6           0.000096011   -0.000352422    0.000289278
      4        1          -0.000235998   -0.000320945   -0.000123162
      5        1           0.000076949   -0.000115503   -0.000004925
      6        1          -0.000172898    0.000653267    0.000592481
      7        7          -0.000728572    0.000481741    0.001083290
      8        1          -0.000431985   -0.000366655   -0.000678631
      9        1          -0.000132822   -0.000255066    0.000142912
     10        1          -0.000266073    0.000864874    0.000581783
     11        8           0.000729255    0.000400816   -0.000192375
     12        1           0.000115375   -0.000810517   -0.000744920
     13        8          -0.002225347   -0.000518367   -0.001730868
     14       29           0.001468141    0.000662154   -0.000551460
     15       17           0.000272170    0.000120988   -0.000082377
     16        6           0.001102072   -0.002229824   -0.000241997
     17        6           0.000427425   -0.000742488   -0.000955237
     18        6           0.000217853    0.000231671   -0.000233186
     19        1           0.000119316    0.000056734   -0.000298746
     20        1           0.000139668    0.000126426    0.000573258
     21        1           0.000108605   -0.000019804    0.000022806
     22        7          -0.000537539    0.001002431   -0.001419380
     23        1           0.000311091    0.000584823   -0.000244255
     24        1          -0.000401113   -0.000316880   -0.000597210
     25        1          -0.000325590   -0.000315722   -0.000001249
     26        8           0.000220127    0.000132872    0.000257156
     27        1           0.000114232    0.000318868    0.000112162
     28        8          -0.001684849    0.000482141    0.003644401
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003644401 RMS     0.000780888
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 16:29:04 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002024260 RMS     0.000446644
 Search for a local minimum.
 Step number  12 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .44664D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---   -0.00064  -0.00022   0.00083   0.00188   0.00211
     Eigenvalues ---    0.00274   0.00357   0.00376   0.00647   0.00978
     Eigenvalues ---    0.01164   0.01315   0.01587   0.01967   0.02061
     Eigenvalues ---    0.02220   0.02791   0.02818   0.02926   0.03423
     Eigenvalues ---    0.03636   0.03897   0.03944   0.04268   0.04487
     Eigenvalues ---    0.04632   0.04676   0.04814   0.04876   0.04970
     Eigenvalues ---    0.05048   0.05317   0.05662   0.06165   0.06757
     Eigenvalues ---    0.07640   0.08040   0.08390   0.09119   0.09420
     Eigenvalues ---    0.11040   0.12519   0.13106   0.13360   0.14038
     Eigenvalues ---    0.15936   0.16042   0.16393   0.16580   0.17712
     Eigenvalues ---    0.19886   0.21107   0.23505   0.25500   0.29053
     Eigenvalues ---    0.30127   0.30854   0.30942   0.33075   0.33586
     Eigenvalues ---    0.33847   0.35747   0.35861   0.36129   0.36283
     Eigenvalues ---    0.36324   0.36956   0.37385   0.46645   0.46878
     Eigenvalues ---    0.47945   0.47983   0.50694   0.51597   0.55352
     Eigenvalues ---    0.56174   0.80980   0.81945
 Eigenvalue     1 is  -6.39D-04 should be greater than     0.000000 Eigenvector:
                          D48       D50       D49       D4        D6
   1                   -0.26624  -0.26421  -0.26313   0.22063   0.21529
                          D1        D45       D3        D47       D46
   1                    0.20870  -0.20411   0.20336  -0.20208  -0.20100
 Eigenvalue     2 is  -2.18D-04 should be greater than     0.000000 Eigenvector:
                          D43       D50       D49       D48       D35
   1                   -0.33195   0.28631   0.27399   0.26926   0.25189
                          D31       D39       D58       D34       D30
   1                    0.25049   0.23450   0.18565   0.17524   0.17385
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.63041440D-03 EMin=-6.39123593D-04
 Quintic linear search produced a step of  0.05449.
 Iteration  1 RMS(Cart)=  0.20029645 RMS(Int)=  0.02555814
 Iteration  2 RMS(Cart)=  0.03975537 RMS(Int)=  0.00300983
 Iteration  3 RMS(Cart)=  0.00085890 RMS(Int)=  0.00286056
 Iteration  4 RMS(Cart)=  0.00000738 RMS(Int)=  0.00286056
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00286056
 ITry= 1 IFail=0 DXMaxC= 1.13D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87245  -0.00082   0.00074  -0.00173  -0.00320   2.86925
    R2        2.45918  -0.00115  -0.00007  -0.00219  -0.00225   2.45692
    R3        2.30933  -0.00171   0.00039  -0.00229  -0.00319   2.30615
    R4        2.87629  -0.00007  -0.00035  -0.00643  -0.00678   2.86951
    R5        2.78069  -0.00034   0.00051  -0.00024  -0.00024   2.78045
    R6        2.05835  -0.00035   0.00003   0.00053   0.00056   2.05891
    R7        2.05154   0.00028   0.00000   0.00087   0.00087   2.05241
    R8        2.04897  -0.00003   0.00000  -0.00025  -0.00025   2.04872
    R9        2.05064   0.00054   0.00022   0.00298   0.00320   2.05384
   R10        1.91277   0.00016   0.00000   0.00015   0.00015   1.91292
   R11        1.90806   0.00014   0.00001   0.00046   0.00047   1.90853
   R12        3.86502  -0.00001  -0.00103  -0.01788  -0.01726   3.84776
   R13        1.81322   0.00008   0.00007   0.00079   0.00086   1.81407
   R14        3.80216  -0.00058  -0.00014   0.02173   0.02275   3.82491
   R15        4.60758   0.00007   0.00100   0.01795   0.01895   4.62654
   R16        3.85356   0.00111   0.00109   0.03421   0.03211   3.88567
   R17        3.83959   0.00140  -0.00115  -0.03623  -0.03977   3.79982
   R18        2.84418   0.00142  -0.00080   0.00624   0.00970   2.85388
   R19        2.45351   0.00029  -0.00005  -0.00151  -0.00156   2.45195
   R20        2.30657   0.00202  -0.00039   0.00389   0.00571   2.31228
   R21        2.87125   0.00053  -0.00011   0.00157   0.00148   2.87273
   R22        4.04042   0.00003  -0.00008  -0.00052  -0.00067   4.03975
   R23        2.77670   0.00141  -0.00035   0.00574   0.00690   2.78360
   R24        2.05915  -0.00048   0.00009  -0.00295  -0.00286   2.05629
   R25        2.05265  -0.00004   0.00001  -0.00003  -0.00003   2.05263
   R26        2.05099  -0.00049   0.00011  -0.00180  -0.00158   2.04941
   R27        2.04729   0.00011   0.00000   0.00031   0.00031   2.04760
   R28        1.91455  -0.00042   0.00006  -0.00203  -0.00196   1.91259
   R29        1.90747   0.00013   0.00001  -0.00033  -0.00033   1.90714
   R30        1.82138   0.00004   0.00002   0.00021   0.00023   1.82160
    A1        2.10105  -0.00085  -0.00004   0.00562   0.00840   2.10945
    A2        2.11205   0.00082   0.00008  -0.01017  -0.01565   2.09640
    A3        2.06901   0.00005  -0.00002   0.00430   0.00703   2.07604
    A4        2.00586  -0.00054   0.00027   0.00957   0.01156   2.01742
    A5        1.86528  -0.00046   0.00014  -0.00785  -0.01210   1.85319
    A6        1.81850   0.00052  -0.00039  -0.01242  -0.01225   1.80626
    A7        1.96972   0.00115   0.00104   0.02528   0.02810   1.99782
    A8        1.92445  -0.00057  -0.00069  -0.01182  -0.01335   1.91110
    A9        1.86927  -0.00013  -0.00050  -0.00657  -0.00657   1.86271
   A10        1.93839   0.00068   0.00077   0.01662   0.01738   1.95577
   A11        1.89982   0.00004   0.00014   0.00625   0.00626   1.90607
   A12        1.96435  -0.00107  -0.00116  -0.02509  -0.02623   1.93812
   A13        1.89822  -0.00021  -0.00025  -0.00111  -0.00150   1.89672
   A14        1.89702   0.00025   0.00079   0.01017   0.01110   1.90812
   A15        1.86360   0.00031  -0.00031  -0.00725  -0.00767   1.85592
   A16        1.92272  -0.00029   0.00044  -0.00011   0.00054   1.92326
   A17        1.91657   0.00000   0.00031  -0.00115  -0.00097   1.91560
   A18        1.89464   0.00001  -0.00218  -0.01329  -0.01695   1.87769
   A19        1.85100   0.00028  -0.00010   0.00776   0.00777   1.85877
   A20        1.90610  -0.00015   0.00212   0.03712   0.03975   1.94585
   A21        1.97254   0.00013  -0.00045  -0.02911  -0.02940   1.94314
   A22        1.98981  -0.00089  -0.00037  -0.00988  -0.01025   1.97956
   A23        1.98806  -0.00005  -0.00126   0.00102  -0.00447   1.98359
   A24        1.40838  -0.00026   0.00146   0.00445   0.00358   1.41196
   A25        1.75689   0.00014  -0.00234  -0.10927  -0.11065   1.64624
   A26        1.77207   0.00019  -0.00111  -0.00686  -0.01769   1.75438
   A27        2.70125   0.00004   0.00350   0.16756   0.17112   2.87237
   A28        1.67776   0.00033   0.00083   0.07629   0.07835   1.75611
   A29        2.89816  -0.00005  -0.00092  -0.13531  -0.13724   2.76092
   A30        1.60796  -0.00014   0.00116  -0.02931   0.00214   1.61009
   A31        1.69232  -0.00027   0.00017   0.06847   0.06991   1.76224
   A32        1.81782  -0.00023  -0.00061  -0.06288  -0.06299   1.75482
   A33        1.39661   0.00020  -0.00127   0.00871   0.01319   1.40980
   A34        2.01485   0.00031   0.00050   0.00129   0.00085   2.01570
   A35        2.12383  -0.00018  -0.00058   0.00277   0.00392   2.12774
   A36        2.14328  -0.00011   0.00007  -0.00341  -0.00424   2.13903
   A37        1.99552  -0.00004   0.00025  -0.00577  -0.00543   1.99009
   A38        2.49528  -0.00016   0.00032  -0.00632  -0.00593   2.48935
   A39        1.86065  -0.00007  -0.00071   0.00500   0.00588   1.86653
   A40        1.82063   0.00015   0.00009   0.00255   0.00172   1.82235
   A41        1.98944   0.00010   0.00009  -0.00233  -0.00315   1.98629
   A42        1.91082  -0.00012   0.00000   0.00019   0.00054   1.91136
   A43        1.69757   0.00018  -0.00012   0.00320   0.00195   1.69952
   A44        1.65233  -0.00007   0.00032  -0.00508  -0.00442   1.64792
   A45        1.87582  -0.00002   0.00028   0.00117   0.00121   1.87702
   A46        1.93726   0.00035  -0.00010   0.00082   0.00073   1.93799
   A47        1.92819   0.00002  -0.00003   0.00080   0.00081   1.92900
   A48        1.90099  -0.00019   0.00013  -0.00254  -0.00238   1.89861
   A49        1.89687  -0.00011   0.00003   0.00090   0.00093   1.89780
   A50        1.89383  -0.00001   0.00002   0.00037   0.00045   1.89428
   A51        1.94559   0.00020   0.00065  -0.00376  -0.00782   1.93777
   A52        1.81234  -0.00014  -0.00004   0.01206   0.01261   1.82495
   A53        2.01050  -0.00015  -0.00027  -0.00684  -0.00477   2.00574
   A54        1.92122   0.00009  -0.00043  -0.00399  -0.00292   1.91830
   A55        1.91615   0.00001  -0.00007   0.00361   0.00484   1.92099
   A56        1.85188  -0.00002   0.00011  -0.00066  -0.00137   1.85051
   A57        1.93661   0.00004  -0.00007  -0.00060  -0.00067   1.93594
   A58        2.00302  -0.00013   0.00151   0.01131   0.00710   2.01012
    D1       -0.69329   0.00104   0.01010   0.21553   0.22600  -0.46729
    D2       -2.89337   0.00028   0.00845   0.18174   0.19024  -2.70314
    D3        1.41439   0.00038   0.00913   0.19773   0.20748   1.62187
    D4        2.49890   0.00064   0.00971   0.22123   0.23073   2.72964
    D5        0.29882  -0.00013   0.00806   0.18745   0.19497   0.49380
    D6       -1.67660  -0.00002   0.00874   0.20343   0.21222  -1.46438
    D7        0.02390   0.00063   0.00372   0.12282   0.12640   0.15030
    D8        3.11612   0.00104   0.00410   0.11683   0.12107  -3.04600
    D9        0.09176   0.00009  -0.00624  -0.18098  -0.18530  -0.09354
   D10       -3.00014  -0.00028  -0.00662  -0.17543  -0.18071   3.10234
   D11       -1.03932   0.00012   0.00067   0.02871   0.03058  -1.00874
   D12       -3.12869  -0.00006   0.00041   0.01590   0.01743  -3.11126
   D13        1.09213   0.00018   0.00144   0.03612   0.03862   1.13075
   D14        1.10578   0.00001   0.00190   0.04657   0.04746   1.15324
   D15       -0.98359  -0.00017   0.00165   0.03376   0.03432  -0.94928
   D16       -3.04596   0.00007   0.00267   0.05398   0.05551  -2.99045
   D17       -3.08786   0.00022   0.00148   0.04681   0.04831  -3.03955
   D18        1.10595   0.00004   0.00123   0.03400   0.03517   1.14111
   D19       -0.95642   0.00028   0.00225   0.05422   0.05635  -0.90006
   D20        1.57256  -0.00013  -0.00384  -0.05924  -0.06278   1.50978
   D21       -2.67817   0.00005  -0.00353  -0.05055  -0.05359  -2.73176
   D22       -0.51380   0.00022  -0.00538  -0.09632  -0.10112  -0.61492
   D23       -0.64902   0.00011  -0.00500  -0.08339  -0.08857  -0.73759
   D24        1.38343   0.00029  -0.00469  -0.07469  -0.07938   1.30405
   D25       -2.73538   0.00046  -0.00654  -0.12047  -0.12691  -2.86229
   D26       -2.77008   0.00020  -0.00444  -0.07980  -0.08473  -2.85481
   D27       -0.73763   0.00037  -0.00413  -0.07110  -0.07554  -0.81317
   D28        1.42675   0.00055  -0.00599  -0.11688  -0.12307   1.30367
   D29        0.46215  -0.00008   0.00243   0.01492   0.01689   0.47904
   D30       -1.18796  -0.00036   0.00089  -0.08065  -0.07974  -1.26769
   D31       -2.92382  -0.00015   0.00159  -0.12463  -0.12432  -3.04813
   D32        1.77052  -0.00104   0.00548  -0.17118  -0.16624   1.60428
   D33       -1.63457   0.00035   0.00189   0.00107   0.00304  -1.63153
   D34        2.99850   0.00008   0.00035  -0.09449  -0.09358   2.90492
   D35        1.26264   0.00028   0.00105  -0.13847  -0.13816   1.12448
   D36       -0.32621  -0.00061   0.00494  -0.18503  -0.18009  -0.50630
   D37        2.59278   0.00002   0.00090  -0.01529  -0.01422   2.57856
   D38        0.94267  -0.00025  -0.00064  -0.11086  -0.11084   0.83183
   D39       -0.79319  -0.00005   0.00006  -0.15483  -0.15542  -0.94861
   D40       -2.38205  -0.00094   0.00395  -0.20139  -0.19734  -2.57939
   D41       -0.31705   0.00000   0.00182   0.08804   0.08992  -0.22713
   D42        1.42556   0.00007  -0.00061  -0.03395  -0.03425   1.39131
   D43       -2.06953   0.00029   0.00100   0.17627   0.17414  -1.89540
   D44       -3.03406  -0.00015  -0.00105  -0.09582  -0.09209  -3.12615
   D45       -2.34354   0.00003  -0.00271  -0.22299  -0.22731  -2.57085
   D46        1.87178  -0.00010  -0.00250  -0.22342  -0.22726   1.64453
   D47       -0.14530   0.00009  -0.00248  -0.22692  -0.23126  -0.37655
   D48       -0.63547  -0.00032  -0.00176  -0.33546  -0.33360  -0.96907
   D49       -2.70333  -0.00045  -0.00155  -0.33589  -0.33355  -3.03689
   D50        1.56277  -0.00026  -0.00152  -0.33939  -0.33755   1.22522
   D51        2.15200  -0.00008  -0.00013  -0.12490  -0.12477   2.02723
   D52        0.08414  -0.00021   0.00008  -0.12534  -0.12473  -0.04059
   D53       -1.93294  -0.00002   0.00011  -0.12884  -0.12873  -2.06167
   D54        0.35054   0.00009   0.00062  -0.05116  -0.05213   0.29841
   D55       -1.71732  -0.00003   0.00083  -0.05159  -0.05208  -1.76940
   D56        2.54878   0.00016   0.00086  -0.05509  -0.05608   2.49270
   D57        1.47972   0.00069  -0.00453   0.05293   0.04932   1.52904
   D58        2.74506  -0.00028  -0.00110  -0.10675  -0.11493   2.63012
   D59       -1.84750   0.00001   0.00003  -0.03975  -0.03863  -1.88613
   D60       -0.19403  -0.00018  -0.00002   0.04352   0.04532  -0.14871
   D61       -0.68060   0.00025   0.00038  -0.00223  -0.00212  -0.68272
   D62       -0.66303   0.00023  -0.00051   0.00859   0.00833  -0.65471
   D63       -2.89548   0.00020   0.00064   0.00098   0.00124  -2.89424
   D64        1.40591   0.00018   0.00057  -0.00348  -0.00330   1.40261
   D65        2.51285  -0.00027   0.00070  -0.01575  -0.01453   2.49832
   D66        2.53042  -0.00029  -0.00019  -0.00493  -0.00408   2.52634
   D67        0.29797  -0.00032   0.00097  -0.01254  -0.01117   0.28681
   D68       -1.68382  -0.00034   0.00090  -0.01700  -0.01571  -1.69953
   D69       -3.07031  -0.00054   0.00014  -0.02024  -0.01971  -3.09001
   D70        0.01878  -0.00001  -0.00021  -0.00635  -0.00694   0.01184
   D71       -0.01113   0.00030  -0.00054  -0.02765  -0.03020  -0.04133
   D72       -3.09701  -0.00027  -0.00020  -0.04233  -0.04366  -3.14067
   D73       -1.06759  -0.00005   0.00121  -0.01670  -0.01629  -1.08388
   D74        1.03789   0.00005   0.00116  -0.01449  -0.01410   1.02379
   D75        1.07906  -0.00009   0.00052  -0.01653  -0.01529   1.06377
   D76       -3.09864   0.00000   0.00047  -0.01432  -0.01310  -3.11174
   D77       -3.10271  -0.00013   0.00093  -0.01646  -0.01546  -3.11817
   D78       -0.99723  -0.00003   0.00089  -0.01425  -0.01327  -1.01050
   D79       -0.42498   0.00006  -0.00102   0.05179   0.05222  -0.37276
   D80        1.57647   0.00006  -0.00094   0.06194   0.06132   1.63778
   D81       -2.67432   0.00009  -0.00110   0.06093   0.06078  -2.61354
   D82       -2.64348   0.00009  -0.00085   0.05706   0.05695  -2.58653
   D83       -0.64203   0.00009  -0.00077   0.06721   0.06604  -0.57599
   D84        1.39037   0.00013  -0.00093   0.06620   0.06551   1.45587
   D85       -3.06705   0.00017  -0.00076   0.05335   0.05359  -3.01346
   D86       -1.06560   0.00017  -0.00068   0.06351   0.06268  -1.00292
   D87        0.96679   0.00021  -0.00084   0.06249   0.06215   1.02894
   D88        1.51879   0.00019  -0.00110   0.05748   0.05742   1.57622
   D89       -2.76295   0.00019  -0.00103   0.06764   0.06652  -2.69643
   D90       -0.73055   0.00022  -0.00119   0.06662   0.06598  -0.66457
         Item               Value     Threshold  Converged?
 Maximum Force            0.002024     0.000450     NO 
 RMS     Force            0.000447     0.000300     NO 
 Maximum Displacement     1.128866     0.001800     NO 
 RMS     Displacement     0.220833     0.001200     NO 
 Predicted change in Energy=-1.865907D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 16:29:13 2021, MaxMem=  4294967296 cpu:       110.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.460277   -0.786390    0.871504
      2          6           0       -2.819549   -0.068110   -0.417045
      3          6           0       -4.108651   -0.518278   -1.081381
      4          1           0       -4.099208   -1.579346   -1.312963
      5          1           0       -4.248134    0.036750   -2.002163
      6          1           0       -4.968895   -0.294226   -0.456071
      7          7           0       -1.629243   -0.150577   -1.278005
      8          1           0       -2.912973    0.973105   -0.110093
      9          1           0       -1.638961   -1.014246   -1.805910
     10          1           0       -1.644578    0.599236   -1.954423
     11          8           0       -3.383046   -1.311255    1.622102
     12          1           0       -4.252665   -1.308963    1.215540
     13          8           0       -1.299593   -0.828069    1.246142
     14         29           0        0.009350   -0.029890   -0.075364
     15         17           0       -0.278568    2.356455    0.389853
     16          6           0        2.634895   -0.650777    0.519970
     17          6           0        2.723657   -0.639492   -0.987587
     18          6           0        4.012434   -0.040471   -1.527200
     19          1           0        4.108486    1.002317   -1.238742
     20          1           0        4.008965   -0.104399   -2.609811
     21          1           0        4.870706   -0.585641   -1.152731
     22          7           0        1.505949    0.023969   -1.484366
     23          1           0        2.664195   -1.688590   -1.270265
     24          1           0        1.684741    1.009722   -1.628128
     25          1           0        1.253022   -0.347987   -2.387802
     26          8           0        3.737774   -0.933723    1.142186
     27          1           0        3.596375   -0.967822    2.095101
     28          8           0        1.580750   -0.448363    1.107351
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518341   0.000000
     3  C    2.569587   1.518478   0.000000
     4  H    2.843724   2.173483   1.086087   0.000000
     5  H    3.483095   2.136457   1.084136   1.763218   0.000000
     6  H    2.880597   2.161560   1.086845   1.772612   1.737654
     7  N    2.390662   1.471353   2.514225   2.853652   2.723617
     8  H    2.065015   1.089531   2.144125   3.060892   2.497868
     9  H    2.809808   2.053754   2.621125   2.571993   2.819733
    10  H    3.251336   2.046812   2.843009   3.344085   2.664053
    11  O    1.300147   2.453785   2.909318   3.033046   3.962422
    12  H    1.898446   2.501774   2.433468   2.547545   3.487775
    13  O    1.220360   2.377813   3.661166   3.866688   4.471385
    14  Cu   2.750983   2.849715   4.267145   4.562095   4.673667
    15  Cl   3.856075   3.603635   5.009805   5.743466   5.182685
    16  C    5.109085   5.564931   6.932337   7.040599   7.362740
    17  C    5.509171   5.601707   6.834026   6.894975   7.077608
    18  C    6.943066   6.921647   8.147336   8.259103   8.274572
    19  H    7.127501   7.058234   8.358129   8.604460   8.446789
    20  H    7.378059   7.172038   8.270615   8.342646   8.280630
    21  H    7.607966   7.742680   8.979893   9.026211   9.179442
    22  N    4.683775   4.456184   5.655100   5.832476   5.777348
    23  H    5.626843   5.781469   6.875809   6.764420   7.161897
    24  H    5.162882   4.787178   6.016403   6.344814   6.023752
    25  H    4.960228   4.532995   5.521166   5.596239   5.528061
    26  O    6.205708   6.795511   8.165980   8.237893   8.637330
    27  H    6.181679   6.948701   8.346230   8.438653   8.906911
    28  O    4.061993   4.672366   6.096287   6.276859   6.624221
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442308   0.000000
     8  H    2.439805   2.067521   0.000000
     9  H    3.664554   1.012276   2.906625   0.000000
    10  H    3.754254   1.009949   2.269396   1.620313   0.000000
    11  O    2.805008   3.582404   2.905128   3.857630   4.411777
    12  H    2.082537   3.800259   2.959715   4.005929   4.526811
    13  O    4.079987   2.634195   2.772471   3.076500   3.521339
    14  Cu   4.999774   2.036148   3.089850   2.584700   2.581112
    15  Cl   5.453519   3.300194   3.017232   4.246607   3.232558
    16  C    7.674465   4.654653   5.814879   4.879311   5.098926
    17  C    7.718618   4.389888   5.928073   4.454495   4.642272
    18  C    9.048535   5.648251   7.141204   5.741445   5.709074
    19  H    9.202850   5.852542   7.111652   6.117300   5.811404
    20  H    9.234533   5.793550   7.437931   5.776949   5.734734
    21  H    9.868537   6.515698   8.006400   6.556380   6.670500
    22  N    6.563706   3.146820   4.724018   3.327422   3.236928
    23  H    7.802002   4.560609   6.287720   4.388486   4.926230
    24  H    6.880761   3.528650   4.841977   3.895517   3.370360
    25  H    6.515115   3.094846   4.928362   3.024247   3.079145
    26  O    8.875216   5.939319   7.031118   6.132457   6.395988
    27  H    8.962481   6.273183   7.141547   6.529073   6.806020
    28  O    6.735421   4.010318   4.867883   4.378795   4.568880
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959967   0.000000
    13  O    2.171541   2.992128   0.000000
    14  Cu   4.003952   4.633275   2.024055   0.000000
    15  Cl   4.960677   5.469049   3.452088   2.448258   0.000000
    16  C    6.153579   6.953813   4.004867   2.762863   4.189110
    17  C    6.674845   7.346498   4.605610   2.927665   4.459416
    18  C    8.137943   8.800203   6.043953   4.258242   5.275703
    19  H    8.346262   9.015230   6.226740   4.384270   4.871577
    20  H    8.602756   9.183617   6.600974   4.735598   5.782449
    21  H    8.737885   9.453455   6.624648   5.010226   6.127848
    22  N    5.944345   6.498295   4.006583   2.056209   3.483918
    23  H    6.713963   7.359776   4.773303   3.350713   5.270506
    24  H    6.452394   6.979652   4.532676   2.509742   3.120980
    25  H    6.204864   6.649823   4.466752   2.644858   4.168350
    26  O    7.146952   7.999582   5.039547   4.024983   5.246168
    27  H    7.003856   7.905533   4.970993   4.296206   5.382739
    28  O    5.064466   5.897548   2.908576   2.010779   3.440766
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.510210   0.000000
    18  C    2.541848   1.520183   0.000000
    19  H    2.827943   2.162491   1.086204   0.000000
    20  H    3.461521   2.137744   1.084503   1.764810   0.000000
    21  H    2.793031   2.154065   1.083544   1.763516   1.759908
    22  N    2.397325   1.473018   2.507680   2.791182   2.747398
    23  H    2.069506   1.088140   2.144775   3.054169   2.472336
    24  H    2.876522   2.051717   2.555631   2.454836   2.758076
    25  H    3.233635   2.051425   2.906812   3.361151   2.775579
    26  O    1.297518   2.377171   2.828243   3.091035   3.852117
    27  H    1.872431   3.220622   3.762200   3.906177   4.801242
    28  O    1.223605   2.394061   3.608368   3.741400   4.453294
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.435579   0.000000
    23  H    2.469615   2.078517   0.000000
    24  H    3.594658   1.012098   2.892799   0.000000
    25  H    3.830081   1.009217   2.244441   1.614577   0.000000
    26  O    2.582895   3.577289   2.746328   3.958101   4.356363
    27  H    3.509758   4.262173   3.565692   4.628981   5.096266
    28  O    3.993824   2.635468   2.892244   3.101559   3.511919
                   26         27         28
    26  O    0.000000
    27  H    0.963952   0.000000
    28  O    2.211230   2.303961   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.49D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.509956    1.002808   -0.056745
      2          6           0        2.776015   -0.470597   -0.309034
      3          6           0        4.028839   -0.783427   -1.107999
      4          1           0        4.023221   -0.300804   -2.080947
      5          1           0        4.101241   -1.855422   -1.252687
      6          1           0        4.922336   -0.487239   -0.564707
      7          7           0        1.536058   -1.019165   -0.880401
      8          1           0        2.870467   -0.887097    0.693305
      9          1           0        1.527744   -0.891728   -1.884589
     10          1           0        1.496425   -2.015071   -0.717313
     11          8           0        3.486491    1.860444   -0.021749
     12          1           0        4.328974    1.490784   -0.295811
     13          8           0        1.375706    1.389447    0.174046
     14         29           0       -0.026396   -0.060620    0.006068
     15         17           0        0.248906   -1.205167    2.152736
     16          6           0       -2.598791    0.946370   -0.040469
     17          6           0       -2.781321   -0.229674   -0.970167
     18          6           0       -4.111253   -0.947569   -0.806267
     19          1           0       -4.207059   -1.368225    0.190583
     20          1           0       -4.174024   -1.751126   -1.531871
     21          1           0       -4.935092   -0.264650   -0.976498
     22          7           0       -1.608431   -1.103021   -0.793032
     23          1           0       -2.721562    0.201592   -1.967407
     24          1           0       -1.812707   -1.819826   -0.108339
     25          1           0       -1.405836   -1.589496   -1.653739
     26          8           0       -3.655819    1.673051    0.154924
     27          1           0       -3.454865    2.428199    0.719347
     28          8           0       -1.513784    1.215029    0.457318
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9160367      0.2974474      0.2849715
 Leave Link  202 at Wed Jul  7 16:29:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.2239825209 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.54D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       6.93%
 GePol: Cavity surface area                          =    296.299 Ang**2
 GePol: Cavity volume                                =    305.637 Ang**3
 Leave Link  301 at Wed Jul  7 16:29:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.35D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.01D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 16:29:17 2021, MaxMem=  4294967296 cpu:        44.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 16:29:18 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998466   -0.055084    0.003259   -0.004477 Ang=  -6.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05012858711    
 Leave Link  401 at Wed Jul  7 16:29:52 2021, MaxMem=  4294967296 cpu:       413.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2184.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   1771    848.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2186.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.80D-12 for   1930   1920.
 E= -2747.47233949735    
 DIIS: error= 8.23D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47233949735     IErMin= 1 ErrMin= 8.23D-03
 ErrMax= 8.23D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-01 BMatP= 3.35D-01
 IDIUse=3 WtCom= 9.18D-01 WtEn= 8.23D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.446 Goal=   None    Shift=    0.000
 Gap=     0.447 Goal=   None    Shift=    0.000
 GapD=    0.446 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=8.50D-03 MaxDP=7.53D-01              OVMax= 5.63D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.06D-03    CP:  1.04D+00
 E= -2747.58271121041     Delta-E=       -0.110371713056 Rises=F Damp=F
 DIIS: error= 1.36D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58271121041     IErMin= 2 ErrMin= 1.36D-03
 ErrMax= 1.36D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 3.35D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02
 Coeff-Com: -0.929D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.916D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=1.33D-01 DE=-1.10D-01 OVMax= 2.24D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.60D-04    CP:  1.05D+00  1.08D+00
 E= -2747.58693839413     Delta-E=       -0.004227183716 Rises=F Damp=F
 DIIS: error= 9.75D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58693839413     IErMin= 3 ErrMin= 9.75D-04
 ErrMax= 9.75D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-03 BMatP= 1.04D-02
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.75D-03
 Coeff-Com: -0.640D-01 0.517D+00 0.547D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.633D-01 0.512D+00 0.552D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.88D-04 MaxDP=6.29D-02 DE=-4.23D-03 OVMax= 8.86D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.42D-04    CP:  1.05D+00  1.10D+00  8.58D-01
 E= -2747.58811962599     Delta-E=       -0.001181231862 Rises=F Damp=F
 DIIS: error= 3.05D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58811962599     IErMin= 4 ErrMin= 3.05D-04
 ErrMax= 3.05D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 6.40D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
 Coeff-Com: -0.309D-02-0.414D-01 0.191D+00 0.853D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.308D-02-0.413D-01 0.190D+00 0.854D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.46D-04 MaxDP=4.97D-02 DE=-1.18D-03 OVMax= 5.80D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  1.05D+00  1.10D+00  9.73D-01  7.81D-01
 E= -2747.58830814842     Delta-E=       -0.000188522432 Rises=F Damp=F
 DIIS: error= 2.37D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58830814842     IErMin= 5 ErrMin= 2.37D-04
 ErrMax= 2.37D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 5.63D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
 Coeff-Com:  0.379D-02-0.647D-01 0.561D-01 0.438D+00 0.567D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.378D-02-0.645D-01 0.560D-01 0.437D+00 0.568D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.88D-04 MaxDP=3.14D-02 DE=-1.89D-04 OVMax= 3.36D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.23D-05    CP:  1.05D+00  1.10D+00  9.72D-01  8.77D-01  8.14D-01
 E= -2747.58836670357     Delta-E=       -0.000058555152 Rises=F Damp=F
 DIIS: error= 2.07D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58836670357     IErMin= 6 ErrMin= 2.07D-04
 ErrMax= 2.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 1.36D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
 Coeff-Com:  0.813D-03 0.146D-02-0.289D-01-0.114D+00 0.860D-01 0.105D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.811D-03 0.146D-02-0.288D-01-0.114D+00 0.858D-01 0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=1.21D-02 DE=-5.86D-05 OVMax= 6.03D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.07D-05    CP:  1.05D+00  1.09D+00  9.94D-01  8.55D-01  1.24D+00
                    CP:  1.48D+00
 E= -2747.58843371200     Delta-E=       -0.000067008424 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58843371200     IErMin= 7 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 3.70D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com: -0.121D-02 0.284D-01-0.379D-01-0.240D+00-0.211D+00 0.497D+00
 Coeff-Com:  0.965D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.121D-02 0.284D-01-0.378D-01-0.240D+00-0.211D+00 0.496D+00
 Coeff:      0.965D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=1.23D-02 DE=-6.70D-05 OVMax= 6.93D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.33D-05    CP:  1.05D+00  1.09D+00  1.00D+00  8.78D-01  1.51D+00
                    CP:  2.34D+00  1.78D+00
 E= -2747.58850137595     Delta-E=       -0.000067663954 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58850137595     IErMin= 8 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-05 BMatP= 2.88D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
 Coeff-Com: -0.126D-02 0.934D-02 0.163D-01 0.313D-01-0.155D+00-0.895D+00
 Coeff-Com:  0.284D+00 0.171D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.125D-02 0.933D-02 0.162D-01 0.313D-01-0.155D+00-0.893D+00
 Coeff:      0.284D+00 0.171D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.17D-04 MaxDP=2.46D-02 DE=-6.77D-05 OVMax= 1.38D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.24D-05    CP:  1.05D+00  1.09D+00  1.03D+00  8.98D-01  2.16D+00
                    CP:  3.00D+00  3.00D+00  2.58D+00
 E= -2747.58860925529     Delta-E=       -0.000107879344 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58860925529     IErMin= 9 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 2.09D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
 Coeff-Com:  0.867D-03-0.333D-01 0.621D-01 0.340D+00 0.207D+00-0.126D+01
 Coeff-Com: -0.106D+01 0.102D+01 0.172D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.866D-03-0.332D-01 0.620D-01 0.340D+00 0.207D+00-0.126D+01
 Coeff:     -0.106D+01 0.102D+01 0.172D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.59D-04 MaxDP=4.06D-02 DE=-1.08D-04 OVMax= 2.23D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.63D-04    CP:  1.05D+00  1.08D+00  1.07D+00  9.79D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58871390753     Delta-E=       -0.000104652237 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58871390753     IErMin=10 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 1.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.797D-03-0.165D-01 0.175D-01 0.117D+00 0.149D+00-0.165D+00
 Coeff-Com: -0.518D+00-0.209D+00 0.658D+00 0.965D+00
 Coeff:      0.797D-03-0.165D-01 0.175D-01 0.117D+00 0.149D+00-0.165D+00
 Coeff:     -0.518D+00-0.209D+00 0.658D+00 0.965D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=1.53D-02 DE=-1.05D-04 OVMax= 8.48D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.90D-05    CP:  1.05D+00  1.08D+00  1.09D+00  9.97D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2747.58872890119     Delta-E=       -0.000014993663 Rises=F Damp=F
 DIIS: error= 1.95D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58872890119     IErMin=11 ErrMin= 1.95D-05
 ErrMax= 1.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-07 BMatP= 3.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.493D-05 0.173D-02-0.508D-02-0.270D-01 0.641D-02 0.109D+00
 Coeff-Com:  0.887D-01-0.176D+00-0.137D+00 0.934D-01 0.105D+01
 Coeff:      0.493D-05 0.173D-02-0.508D-02-0.270D-01 0.641D-02 0.109D+00
 Coeff:      0.887D-01-0.176D+00-0.137D+00 0.934D-01 0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.68D-05 MaxDP=9.53D-03 DE=-1.50D-05 OVMax= 2.39D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.02D-05    CP:  1.05D+00  1.08D+00  1.09D+00  9.76D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.45D+00
 E= -2747.58873090677     Delta-E=       -0.000002005574 Rises=F Damp=F
 DIIS: error= 1.50D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58873090677     IErMin=12 ErrMin= 1.50D-05
 ErrMax= 1.50D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-07 BMatP= 8.00D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-03 0.351D-02-0.290D-02-0.261D-01-0.224D-01-0.581D-02
 Coeff-Com:  0.159D+00 0.707D-02-0.128D+00-0.275D+00 0.290D+00 0.100D+01
 Coeff:     -0.171D-03 0.351D-02-0.290D-02-0.261D-01-0.224D-01-0.581D-02
 Coeff:      0.159D+00 0.707D-02-0.128D+00-0.275D+00 0.290D+00 0.100D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.27D-05 MaxDP=4.90D-03 DE=-2.01D-06 OVMax= 1.41D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.09D-06    CP:  1.05D+00  1.08D+00  1.10D+00  9.63D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.88D+00
                    CP:  1.73D+00  1.44D+00
 E= -2747.58873169886     Delta-E=       -0.000000792094 Rises=F Damp=F
 DIIS: error= 1.19D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58873169886     IErMin=13 ErrMin= 1.19D-05
 ErrMax= 1.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 3.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.628D-05-0.250D-03 0.120D-02 0.392D-02 0.183D-02-0.353D-01
 Coeff-Com:  0.916D-02 0.114D-01 0.304D-01-0.469D-01-0.115D+00 0.234D+00
 Coeff-Com:  0.905D+00
 Coeff:     -0.628D-05-0.250D-03 0.120D-02 0.392D-02 0.183D-02-0.353D-01
 Coeff:      0.916D-02 0.114D-01 0.304D-01-0.469D-01-0.115D+00 0.234D+00
 Coeff:      0.905D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.52D-06 MaxDP=1.37D-03 DE=-7.92D-07 OVMax= 4.22D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.27D-06    CP:  1.05D+00  1.08D+00  1.10D+00  9.61D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.78D+00  1.51D+00  1.32D+00
 E= -2747.58873200560     Delta-E=       -0.000000306742 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58873200560     IErMin=14 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.790D-04-0.156D-02 0.953D-03 0.116D-01 0.834D-02 0.140D-01
 Coeff-Com: -0.814D-01 0.417D-02 0.509D-01 0.143D+00-0.193D+00-0.611D+00
 Coeff-Com:  0.135D+00 0.152D+01
 Coeff:      0.790D-04-0.156D-02 0.953D-03 0.116D-01 0.834D-02 0.140D-01
 Coeff:     -0.814D-01 0.417D-02 0.509D-01 0.143D+00-0.193D+00-0.611D+00
 Coeff:      0.135D+00 0.152D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=2.46D-03 DE=-3.07D-07 OVMax= 6.36D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.93D-06    CP:  1.05D+00  1.08D+00  1.10D+00  9.58D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.84D+00  1.69D+00  1.98D+00  2.63D+00
 E= -2747.58873247789     Delta-E=       -0.000000472289 Rises=F Damp=F
 DIIS: error= 7.87D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58873247789     IErMin=15 ErrMin= 7.87D-06
 ErrMax= 7.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04 0.981D-03-0.294D-02-0.104D-01-0.910D-02 0.769D-01
 Coeff-Com: -0.125D-01-0.440D-02-0.729D-01 0.757D-01 0.789D-01-0.550D+00
 Coeff-Com: -0.978D+00 0.877D+00 0.153D+01
 Coeff:     -0.119D-04 0.981D-03-0.294D-02-0.104D-01-0.910D-02 0.769D-01
 Coeff:     -0.125D-01-0.440D-02-0.729D-01 0.757D-01 0.789D-01-0.550D+00
 Coeff:     -0.978D+00 0.877D+00 0.153D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=2.26D-03 DE=-4.72D-07 OVMax= 1.05D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.93D-06    CP:  1.05D+00  1.08D+00  1.10D+00  9.51D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.92D+00  1.92D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2747.58873295870     Delta-E=       -0.000000480805 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58873295870     IErMin=16 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 8.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.425D-04 0.123D-02-0.183D-02-0.110D-01-0.669D-02 0.277D-01
 Coeff-Com:  0.389D-01-0.174D-01-0.580D-01-0.351D-01 0.196D+00 0.139D+00
 Coeff-Com: -0.547D+00-0.601D+00 0.656D+00 0.122D+01
 Coeff:     -0.425D-04 0.123D-02-0.183D-02-0.110D-01-0.669D-02 0.277D-01
 Coeff:      0.389D-01-0.174D-01-0.580D-01-0.351D-01 0.196D+00 0.139D+00
 Coeff:     -0.547D+00-0.601D+00 0.656D+00 0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=1.32D-03 DE=-4.81D-07 OVMax= 7.64D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.74D-06    CP:  1.05D+00  1.08D+00  1.10D+00  9.50D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.92D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.99D+00
 E= -2747.58873311139     Delta-E=       -0.000000152690 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58873311139     IErMin=17 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-09 BMatP= 2.98D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.934D-06-0.269D-04 0.156D-03 0.463D-03-0.123D-03-0.632D-02
 Coeff-Com:  0.251D-02-0.167D-02 0.360D-02-0.162D-01 0.337D-01 0.161D+00
 Coeff-Com:  0.121D+00-0.330D+00-0.252D+00 0.205D+00 0.108D+01
 Coeff:     -0.934D-06-0.269D-04 0.156D-03 0.463D-03-0.123D-03-0.632D-02
 Coeff:      0.251D-02-0.167D-02 0.360D-02-0.162D-01 0.337D-01 0.161D+00
 Coeff:      0.121D+00-0.330D+00-0.252D+00 0.205D+00 0.108D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.39D-06 MaxDP=9.91D-04 DE=-1.53D-07 OVMax= 2.10D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  1.05D+00  1.08D+00  1.10D+00  9.53D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.89D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.22D+00
 E= -2747.58873312393     Delta-E=       -0.000000012538 Rises=F Damp=F
 DIIS: error= 4.83D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58873312393     IErMin=18 ErrMin= 4.83D-07
 ErrMax= 4.83D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 5.81D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-05-0.124D-03 0.204D-03 0.157D-02-0.480D-03-0.266D-02
 Coeff-Com: -0.839D-02 0.921D-02 0.607D-02-0.717D-03-0.374D-01-0.856D-02
 Coeff-Com:  0.124D+00 0.812D-01-0.159D+00-0.182D+00 0.105D+00 0.107D+01
 Coeff:      0.226D-05-0.124D-03 0.204D-03 0.157D-02-0.480D-03-0.266D-02
 Coeff:     -0.839D-02 0.921D-02 0.607D-02-0.717D-03-0.374D-01-0.856D-02
 Coeff:      0.124D+00 0.812D-01-0.159D+00-0.182D+00 0.105D+00 0.107D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.81D-04 DE=-1.25D-08 OVMax= 4.27D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.59D-07    CP:  1.05D+00  1.08D+00  1.10D+00  9.53D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.89D+00  1.71D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00  1.25D+00  1.21D+00
 E= -2747.58873312459     Delta-E=       -0.000000000666 Rises=F Damp=F
 DIIS: error= 1.33D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58873312459     IErMin=19 ErrMin= 1.33D-07
 ErrMax= 1.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 1.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-05-0.673D-04 0.102D-03 0.690D-03 0.254D-03-0.114D-02
 Coeff-Com: -0.358D-02 0.307D-02 0.308D-02 0.256D-02-0.177D-01-0.245D-01
 Coeff-Com:  0.265D-01 0.643D-01-0.218D-01-0.732D-01-0.917D-01 0.303D+00
 Coeff-Com:  0.830D+00
 Coeff:      0.191D-05-0.673D-04 0.102D-03 0.690D-03 0.254D-03-0.114D-02
 Coeff:     -0.358D-02 0.307D-02 0.308D-02 0.256D-02-0.177D-01-0.245D-01
 Coeff:      0.265D-01 0.643D-01-0.218D-01-0.732D-01-0.917D-01 0.303D+00
 Coeff:      0.830D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=2.82D-05 DE=-6.66D-10 OVMax= 7.82D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.59D-08    CP:  1.05D+00  1.08D+00  1.10D+00  9.52D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.89D+00  1.72D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.27D+00  1.18D+00  1.14D+00
 E= -2747.58873312460     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 6.20D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58873312460     IErMin=20 ErrMin= 6.20D-08
 ErrMax= 6.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 1.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-07 0.486D-05-0.840D-05-0.101D-03 0.166D-03 0.908D-04
 Coeff-Com:  0.712D-03-0.972D-03-0.241D-03 0.636D-03 0.242D-02-0.378D-02
 Coeff-Com: -0.140D-01 0.693D-03 0.198D-01 0.122D-01-0.312D-01-0.926D-01
 Coeff-Com:  0.144D+00 0.962D+00
 Coeff:      0.440D-07 0.486D-05-0.840D-05-0.101D-03 0.166D-03 0.908D-04
 Coeff:      0.712D-03-0.972D-03-0.241D-03 0.636D-03 0.242D-02-0.378D-02
 Coeff:     -0.140D-01 0.693D-03 0.198D-01 0.122D-01-0.312D-01-0.926D-01
 Coeff:      0.144D+00 0.962D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=2.94D-05 DE=-6.37D-12 OVMax= 1.51D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58873312453     Delta-E=        0.000000000070 Rises=F Damp=F
 DIIS: error= 3.99D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58873312460     IErMin=20 ErrMin= 3.99D-08
 ErrMax= 3.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 1.77D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.223D-04-0.147D-03 0.580D-05 0.269D-03 0.816D-03
 Coeff-Com: -0.938D-03-0.590D-03-0.212D-03 0.421D-02 0.388D-02-0.906D-02
 Coeff-Com: -0.127D-01 0.974D-02 0.173D-01 0.974D-02-0.859D-01-0.131D+00
 Coeff-Com:  0.294D+00 0.901D+00
 Coeff:      0.111D-04-0.223D-04-0.147D-03 0.580D-05 0.269D-03 0.816D-03
 Coeff:     -0.938D-03-0.590D-03-0.212D-03 0.421D-02 0.388D-02-0.906D-02
 Coeff:     -0.127D-01 0.974D-02 0.173D-01 0.974D-02-0.859D-01-0.131D+00
 Coeff:      0.294D+00 0.901D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.97D-08 MaxDP=8.62D-06 DE= 7.00D-11 OVMax= 1.28D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.44D-08    CP:  1.00D+00
 E= -2747.58873312459     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 3.90D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58873312460     IErMin=20 ErrMin= 3.90D-08
 ErrMax= 3.90D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-12 BMatP= 5.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-06 0.170D-04-0.633D-04 0.470D-05-0.172D-03 0.288D-03
 Coeff-Com:  0.129D-04-0.274D-03-0.574D-03 0.156D-02 0.397D-02-0.112D-02
 Coeff-Com: -0.562D-02-0.258D-02 0.956D-02 0.224D-01-0.481D-01-0.275D+00
 Coeff-Com:  0.439D-01 0.125D+01
 Coeff:     -0.158D-06 0.170D-04-0.633D-04 0.470D-05-0.172D-03 0.288D-03
 Coeff:      0.129D-04-0.274D-03-0.574D-03 0.156D-02 0.397D-02-0.112D-02
 Coeff:     -0.562D-02-0.258D-02 0.956D-02 0.224D-01-0.481D-01-0.275D+00
 Coeff:      0.439D-01 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=6.14D-06 DE=-5.91D-11 OVMax= 1.69D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.66D-08    CP:  1.00D+00  1.17D+00
 E= -2747.58873312459     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 3.18D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58873312460     IErMin=20 ErrMin= 3.18D-08
 ErrMax= 3.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-13 BMatP= 2.04D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05-0.251D-05 0.529D-05-0.617D-04 0.118D-03 0.297D-04
 Coeff-Com:  0.620D-04-0.769D-03-0.134D-02 0.953D-03 0.342D-02-0.801D-03
 Coeff-Com: -0.332D-02-0.441D-02 0.168D-01 0.404D-01-0.230D-01-0.249D+00
 Coeff-Com: -0.253D+00 0.147D+01
 Coeff:      0.105D-05-0.251D-05 0.529D-05-0.617D-04 0.118D-03 0.297D-04
 Coeff:      0.620D-04-0.769D-03-0.134D-02 0.953D-03 0.342D-02-0.801D-03
 Coeff:     -0.332D-02-0.441D-02 0.168D-01 0.404D-01-0.230D-01-0.249D+00
 Coeff:     -0.253D+00 0.147D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=3.59D-06 DE=-6.37D-12 OVMax= 1.75D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.75D-08    CP:  1.00D+00  1.16D+00  1.23D+00
 E= -2747.58873312451     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58873312460     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-13 BMatP= 9.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-04 0.108D-04 0.128D-04-0.852D-04 0.204D-04 0.209D-03
 Coeff-Com: -0.621D-04-0.132D-02-0.128D-02 0.222D-02 0.201D-02-0.112D-02
 Coeff-Com: -0.592D-02 0.117D-03 0.310D-01 0.106D+00-0.787D-01-0.601D+00
 Coeff-Com:  0.232D+00 0.132D+01
 Coeff:      0.265D-04 0.108D-04 0.128D-04-0.852D-04 0.204D-04 0.209D-03
 Coeff:     -0.621D-04-0.132D-02-0.128D-02 0.222D-02 0.201D-02-0.112D-02
 Coeff:     -0.592D-02 0.117D-03 0.310D-01 0.106D+00-0.787D-01-0.601D+00
 Coeff:      0.232D+00 0.132D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=2.44D-06 DE= 8.46D-11 OVMax= 1.75D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.60D-08    CP:  1.00D+00  1.10D+00  1.14D+00  1.21D+00
 E= -2747.58873312453     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.92D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58873312460     IErMin=20 ErrMin= 1.92D-08
 ErrMax= 1.92D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 6.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-04 0.692D-04-0.799D-04-0.207D-04-0.559D-04 0.569D-03
 Coeff-Com:  0.918D-03-0.759D-03-0.226D-02 0.733D-03 0.205D-02 0.206D-02
 Coeff-Com: -0.113D-01-0.231D-01 0.336D-01 0.156D+00 0.759D-01-0.962D+00
 Coeff-Com:  0.190D+00 0.154D+01
 Coeff:     -0.277D-04 0.692D-04-0.799D-04-0.207D-04-0.559D-04 0.569D-03
 Coeff:      0.918D-03-0.759D-03-0.226D-02 0.733D-03 0.205D-02 0.206D-02
 Coeff:     -0.113D-01-0.231D-01 0.336D-01 0.156D+00 0.759D-01-0.962D+00
 Coeff:      0.190D+00 0.154D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=3.57D-06 DE=-1.91D-11 OVMax= 2.00D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.27D-09    CP:  1.00D+00  1.05D+00  1.05D+00  1.16D+00  2.24D+00
 E= -2747.58873312451     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 1.22D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.58873312460     IErMin=20 ErrMin= 1.22D-08
 ErrMax= 1.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 3.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-05-0.195D-04-0.178D-04-0.833D-04 0.337D-03 0.877D-03
 Coeff-Com: -0.242D-03-0.222D-02 0.680D-04 0.249D-02 0.342D-02-0.989D-02
 Coeff-Com: -0.239D-01-0.224D-01 0.114D+00 0.302D+00-0.529D+00-0.631D+00
 Coeff-Com:  0.585D+00 0.121D+01
 Coeff:      0.611D-05-0.195D-04-0.178D-04-0.833D-04 0.337D-03 0.877D-03
 Coeff:     -0.242D-03-0.222D-02 0.680D-04 0.249D-02 0.342D-02-0.989D-02
 Coeff:     -0.239D-01-0.224D-01 0.114D+00 0.302D+00-0.529D+00-0.631D+00
 Coeff:      0.585D+00 0.121D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=1.17D-06 DE= 1.73D-11 OVMax= 1.71D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.35D-09    CP:  1.00D+00  1.12D+00  1.20D+00  1.49D+00  2.62D+00
                    CP:  1.71D+00
 E= -2747.58873312461     Delta-E=       -0.000000000100 Rises=F Damp=F
 DIIS: error= 5.98D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58873312461     IErMin=20 ErrMin= 5.98D-09
 ErrMax= 5.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-14 BMatP= 1.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.422D-04-0.231D-04-0.701D-04-0.126D-03 0.109D-03 0.401D-03
 Coeff-Com: -0.118D-03-0.503D-03 0.278D-03 0.750D-03 0.796D-03 0.184D-02
 Coeff-Com: -0.269D-01-0.382D-01 0.820D-01 0.319D+00-0.352D+00-0.583D+00
 Coeff-Com:  0.367D+00 0.123D+01
 Coeff:      0.422D-04-0.231D-04-0.701D-04-0.126D-03 0.109D-03 0.401D-03
 Coeff:     -0.118D-03-0.503D-03 0.278D-03 0.750D-03 0.796D-03 0.184D-02
 Coeff:     -0.269D-01-0.382D-01 0.820D-01 0.319D+00-0.352D+00-0.583D+00
 Coeff:      0.367D+00 0.123D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=2.46D-06 DE=-1.00D-10 OVMax= 1.17D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.54D-09    CP:  1.00D+00  1.19D+00  1.44D+00  1.89D+00  2.49D+00
                    CP:  2.13D+00  1.86D+00
 E= -2747.58873312465     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 1.88D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58873312465     IErMin=20 ErrMin= 1.88D-09
 ErrMax= 1.88D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-14 BMatP= 6.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-05 0.500D-04-0.968D-04-0.375D-03-0.342D-04 0.870D-03
 Coeff-Com:  0.122D-03-0.927D-03-0.142D-02 0.384D-02 0.869D-02 0.823D-02
 Coeff-Com: -0.433D-01-0.105D+00 0.210D+00 0.197D+00-0.271D+00-0.354D+00
 Coeff-Com:  0.134D+00 0.121D+01
 Coeff:      0.533D-05 0.500D-04-0.968D-04-0.375D-03-0.342D-04 0.870D-03
 Coeff:      0.122D-03-0.927D-03-0.142D-02 0.384D-02 0.869D-02 0.823D-02
 Coeff:     -0.433D-01-0.105D+00 0.210D+00 0.197D+00-0.271D+00-0.354D+00
 Coeff:      0.134D+00 0.121D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.64D-09 MaxDP=4.69D-07 DE=-4.27D-11 OVMax= 4.01D-07

 Error on total polarization charges =  0.01488
 SCF Done:  E(UBHandHLYP) =  -2747.58873312     A.U. after   28 cycles
            NFock= 28  Conv=0.46D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739167994156D+03 PE=-9.637541575208D+03 EE= 2.585560865407D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 16:36:41 2021, MaxMem=  4294967296 cpu:      5073.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15134732D+03


 **** Warning!!: The largest beta MO coefficient is  0.15375813D+03

 Leave Link  801 at Wed Jul  7 16:36:41 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 16:36:46 2021, MaxMem=  4294967296 cpu:        61.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 16:36:46 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 16:43:12 2021, MaxMem=  4294967296 cpu:      4642.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.11D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.30D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 7.51D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-03 4.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-05 6.88D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-07 4.59D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.34D-09 3.28D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.77D-11 2.81D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.53D-13 1.75D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-15 2.46D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.79D-16 2.11D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.40 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 17:08:17 2021, MaxMem=  4294967296 cpu:     18899.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Wed Jul  7 17:08:36 2021, MaxMem=  4294967296 cpu:       235.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 17:08:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 17:13:02 2021, MaxMem=  4294967296 cpu:      3347.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.09195111D-01-6.13054576D-01-5.44464504D+00
 Polarizability= 1.83515291D+02-1.40644572D+00 1.46491696D+02
                 7.93227426D-01 3.56996435D+00 1.39191283D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000063283    0.000904430   -0.000385562
      2        6          -0.000491414   -0.000686922    0.000706279
      3        6          -0.000380776   -0.000205738    0.000324020
      4        1          -0.000004815    0.000013108   -0.000388347
      5        1           0.000298102   -0.000273866   -0.000290585
      6        1          -0.000223351   -0.000370672   -0.000253815
      7        7          -0.001106351   -0.000513148    0.000557664
      8        1           0.000366317   -0.000053716   -0.000841090
      9        1           0.000195137    0.000049871   -0.000134346
     10        1           0.000055242    0.000484495    0.000446440
     11        8          -0.000070921   -0.000703057   -0.000417666
     12        1          -0.000318004    0.001089259    0.000902176
     13        8           0.000098146   -0.000952341    0.000702913
     14       29           0.001592663    0.001262612   -0.002121358
     15       17           0.000544772   -0.000119374    0.000369645
     16        6          -0.000635113   -0.000127890   -0.000482101
     17        6          -0.000999140    0.000812985    0.000325798
     18        6           0.000115561   -0.000062569    0.000096650
     19        1           0.000259115    0.000045047    0.000154352
     20        1           0.000019582    0.000039640    0.000064182
     21        1           0.000025295    0.000093438   -0.000021551
     22        7           0.000685846    0.000382157    0.000715935
     23        1           0.000199108   -0.000288878   -0.000352697
     24        1          -0.000209712    0.000200072   -0.000247199
     25        1          -0.000145334   -0.000797002    0.000289056
     26        8          -0.000314167   -0.000068850   -0.000112632
     27        1           0.000094914   -0.000009811    0.000107587
     28        8           0.000286016   -0.000143280    0.000286252
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002121358 RMS     0.000541876
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 17:13:03 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001213647 RMS     0.000333583
 Search for a local minimum.
 Step number  13 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33358D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.20D-04 DEPred=-1.87D-03 R=-1.18D-01
 Trust test=-1.18D-01 RLast= 1.18D+00 DXMaxT set to 7.50D-01
 ITU= -1  0 -1  1  1  1  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.61475.
 Iteration  1 RMS(Cart)=  0.13169085 RMS(Int)=  0.00608847
 Iteration  2 RMS(Cart)=  0.01123842 RMS(Int)=  0.00067386
 Iteration  3 RMS(Cart)=  0.00006992 RMS(Int)=  0.00067230
 Iteration  4 RMS(Cart)=  0.00000013 RMS(Int)=  0.00067230
 ITry= 1 IFail=0 DXMaxC= 6.79D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86925  -0.00010   0.00197   0.00000   0.00242   2.87167
    R2        2.45692   0.00040   0.00139   0.00000   0.00139   2.45831
    R3        2.30615   0.00072   0.00196   0.00000   0.00223   2.30837
    R4        2.86951   0.00077   0.00417   0.00000   0.00417   2.87368
    R5        2.78045  -0.00027   0.00015   0.00000   0.00027   2.78072
    R6        2.05891  -0.00031  -0.00035   0.00000  -0.00035   2.05857
    R7        2.05241   0.00006  -0.00054   0.00000  -0.00054   2.05187
    R8        2.04872   0.00007   0.00015   0.00000   0.00015   2.04887
    R9        2.05384  -0.00004  -0.00197   0.00000  -0.00197   2.05187
   R10        1.91292   0.00002  -0.00009   0.00000  -0.00009   1.91283
   R11        1.90853   0.00006  -0.00029   0.00000  -0.00029   1.90824
   R12        3.84776   0.00057   0.01061   0.00000   0.01025   3.85801
   R13        1.81407  -0.00009  -0.00053   0.00000  -0.00053   1.81355
   R14        3.82491   0.00094  -0.01399   0.00000  -0.01422   3.81069
   R15        4.62654  -0.00011  -0.01165   0.00000  -0.01165   4.61489
   R16        3.88567  -0.00040  -0.01974   0.00000  -0.01901   3.86666
   R17        3.79982  -0.00012   0.02445   0.00000   0.02501   3.82483
   R18        2.85388  -0.00058  -0.00597   0.00000  -0.00697   2.84692
   R19        2.45195  -0.00017   0.00096   0.00000   0.00096   2.45291
   R20        2.31228  -0.00070  -0.00351   0.00000  -0.00403   2.30825
   R21        2.87273   0.00027  -0.00091   0.00000  -0.00091   2.87182
   R22        4.03975  -0.00005   0.00041   0.00000   0.00043   4.04018
   R23        2.78360  -0.00066  -0.00424   0.00000  -0.00457   2.77903
   R24        2.05629   0.00036   0.00176   0.00000   0.00176   2.05805
   R25        2.05263   0.00010   0.00002   0.00000   0.00002   2.05264
   R26        2.04941   0.00006   0.00097   0.00000   0.00094   2.05036
   R27        2.04760  -0.00003  -0.00019   0.00000  -0.00019   2.04741
   R28        1.91259   0.00019   0.00121   0.00000   0.00121   1.91380
   R29        1.90714   0.00007   0.00020   0.00000   0.00020   1.90735
   R30        1.82160   0.00009  -0.00014   0.00000  -0.00014   1.82147
    A1        2.10945   0.00011  -0.00517   0.00000  -0.00581   2.10364
    A2        2.09640   0.00016   0.00962   0.00000   0.01089   2.10729
    A3        2.07604  -0.00027  -0.00432   0.00000  -0.00495   2.07109
    A4        2.01742   0.00027  -0.00710   0.00000  -0.00746   2.00996
    A5        1.85319  -0.00003   0.00744   0.00000   0.00845   1.86164
    A6        1.80626   0.00008   0.00753   0.00000   0.00735   1.81360
    A7        1.99782  -0.00023  -0.01728   0.00000  -0.01769   1.98014
    A8        1.91110   0.00043   0.00820   0.00000   0.00841   1.91951
    A9        1.86271  -0.00055   0.00404   0.00000   0.00390   1.86661
   A10        1.95577   0.00004  -0.01069   0.00000  -0.01068   1.94509
   A11        1.90607  -0.00029  -0.00385   0.00000  -0.00382   1.90226
   A12        1.93812   0.00076   0.01613   0.00000   0.01612   1.95424
   A13        1.89672  -0.00024   0.00092   0.00000   0.00096   1.89768
   A14        1.90812  -0.00030  -0.00682   0.00000  -0.00685   1.90127
   A15        1.85592   0.00001   0.00472   0.00000   0.00474   1.86067
   A16        1.92326   0.00002  -0.00033   0.00000  -0.00033   1.92293
   A17        1.91560  -0.00030   0.00060   0.00000   0.00055   1.91615
   A18        1.87769   0.00055   0.01042   0.00000   0.01082   1.88851
   A19        1.85877   0.00023  -0.00477   0.00000  -0.00479   1.85398
   A20        1.94585  -0.00036  -0.02443   0.00000  -0.02462   1.92123
   A21        1.94314  -0.00015   0.01807   0.00000   0.01807   1.96121
   A22        1.97956   0.00068   0.00630   0.00000   0.00630   1.98586
   A23        1.98359  -0.00006   0.00275   0.00000   0.00380   1.98739
   A24        1.41196  -0.00036  -0.00220   0.00000  -0.00171   1.41025
   A25        1.64624   0.00086   0.06802   0.00000   0.06773   1.71396
   A26        1.75438   0.00021   0.01088   0.00000   0.01323   1.76760
   A27        2.87237  -0.00060  -0.10520   0.00000  -0.10530   2.76707
   A28        1.75611   0.00001  -0.04817   0.00000  -0.04852   1.70759
   A29        2.76092   0.00022   0.08437   0.00000   0.08499   2.84591
   A30        1.61009   0.00007  -0.00131   0.00000  -0.00847   1.60162
   A31        1.76224  -0.00026  -0.04298   0.00000  -0.04334   1.71889
   A32        1.75482  -0.00029   0.03873   0.00000   0.03867   1.79350
   A33        1.40980  -0.00008  -0.00811   0.00000  -0.00944   1.40036
   A34        2.01570  -0.00014  -0.00052   0.00000  -0.00030   2.01540
   A35        2.12774   0.00029  -0.00241   0.00000  -0.00281   2.12493
   A36        2.13903  -0.00015   0.00261   0.00000   0.00282   2.14185
   A37        1.99009  -0.00019   0.00334   0.00000   0.00333   1.99342
   A38        2.48935  -0.00012   0.00364   0.00000   0.00364   2.49299
   A39        1.86653   0.00001  -0.00362   0.00000  -0.00397   1.86256
   A40        1.82235   0.00008  -0.00106   0.00000  -0.00087   1.82148
   A41        1.98629   0.00035   0.00194   0.00000   0.00214   1.98843
   A42        1.91136  -0.00009  -0.00033   0.00000  -0.00041   1.91095
   A43        1.69952   0.00020  -0.00120   0.00000  -0.00094   1.69858
   A44        1.64792  -0.00007   0.00271   0.00000   0.00264   1.65056
   A45        1.87702  -0.00018  -0.00074   0.00000  -0.00070   1.87633
   A46        1.93799   0.00021  -0.00045   0.00000  -0.00045   1.93754
   A47        1.92900   0.00011  -0.00050   0.00000  -0.00050   1.92849
   A48        1.89861   0.00000   0.00146   0.00000   0.00146   1.90007
   A49        1.89780  -0.00020  -0.00057   0.00000  -0.00057   1.89722
   A50        1.89428   0.00012  -0.00028   0.00000  -0.00029   1.89398
   A51        1.93777   0.00002   0.00481   0.00000   0.00589   1.94367
   A52        1.82495  -0.00017  -0.00775   0.00000  -0.00791   1.81703
   A53        2.00574   0.00002   0.00293   0.00000   0.00242   2.00815
   A54        1.91830   0.00025   0.00180   0.00000   0.00149   1.91979
   A55        1.92099  -0.00021  -0.00298   0.00000  -0.00332   1.91767
   A56        1.85051   0.00012   0.00084   0.00000   0.00103   1.85155
   A57        1.93594   0.00020   0.00041   0.00000   0.00041   1.93636
   A58        2.01012  -0.00020  -0.00436   0.00000  -0.00302   2.00711
    D1       -0.46729  -0.00086  -0.13893   0.00000  -0.13902  -0.60631
    D2       -2.70314  -0.00072  -0.11695   0.00000  -0.11700  -2.82014
    D3        1.62187  -0.00013  -0.12755   0.00000  -0.12769   1.49418
    D4        2.72964  -0.00094  -0.14184   0.00000  -0.14179   2.58785
    D5        0.49380  -0.00081  -0.11986   0.00000  -0.11977   0.37402
    D6       -1.46438  -0.00022  -0.13046   0.00000  -0.13046  -1.59484
    D7        0.15030  -0.00121  -0.07770   0.00000  -0.07767   0.07263
    D8       -3.04600  -0.00112  -0.07443   0.00000  -0.07446  -3.12046
    D9       -0.09354   0.00070   0.11391   0.00000   0.11342   0.01989
   D10        3.10234   0.00061   0.11109   0.00000   0.11074  -3.07010
   D11       -1.00874  -0.00004  -0.01880   0.00000  -0.01910  -1.02784
   D12       -3.11126   0.00043  -0.01072   0.00000  -0.01100  -3.12226
   D13        1.13075   0.00015  -0.02374   0.00000  -0.02401   1.10674
   D14        1.15324  -0.00005  -0.02918   0.00000  -0.02893   1.12432
   D15       -0.94928   0.00042  -0.02110   0.00000  -0.02083  -0.97010
   D16       -2.99045   0.00014  -0.03412   0.00000  -0.03384  -3.02429
   D17       -3.03955  -0.00061  -0.02970   0.00000  -0.02970  -3.06925
   D18        1.14111  -0.00013  -0.02162   0.00000  -0.02160   1.11952
   D19       -0.90006  -0.00042  -0.03464   0.00000  -0.03461  -0.93468
   D20        1.50978   0.00022   0.03859   0.00000   0.03861   1.54838
   D21       -2.73176   0.00033   0.03294   0.00000   0.03291  -2.69886
   D22       -0.61492   0.00030   0.06216   0.00000   0.06214  -0.55278
   D23       -0.73759   0.00006   0.05445   0.00000   0.05450  -0.68309
   D24        1.30405   0.00017   0.04880   0.00000   0.04880   1.35285
   D25       -2.86229   0.00014   0.07802   0.00000   0.07803  -2.78426
   D26       -2.85481   0.00006   0.05209   0.00000   0.05221  -2.80260
   D27       -0.81317   0.00017   0.04644   0.00000   0.04651  -0.76666
   D28        1.30367   0.00014   0.07566   0.00000   0.07575   1.37942
   D29        0.47904  -0.00002  -0.01038   0.00000  -0.01039   0.46865
   D30       -1.26769   0.00011   0.04902   0.00000   0.04905  -1.21864
   D31       -3.04813   0.00018   0.07642   0.00000   0.07694  -2.97120
   D32        1.60428  -0.00004   0.10220   0.00000   0.10242   1.70669
   D33       -1.63153  -0.00018  -0.00187   0.00000  -0.00205  -1.63358
   D34        2.90492  -0.00005   0.05753   0.00000   0.05740   2.96232
   D35        1.12448   0.00002   0.08494   0.00000   0.08529   1.20977
   D36       -0.50630  -0.00020   0.11071   0.00000   0.11077  -0.39553
   D37        2.57856  -0.00013   0.00874   0.00000   0.00855   2.58711
   D38        0.83183   0.00000   0.06814   0.00000   0.06799   0.89982
   D39       -0.94861   0.00006   0.09554   0.00000   0.09588  -0.85273
   D40       -2.57939  -0.00015   0.12132   0.00000   0.12136  -2.45803
   D41       -0.22713  -0.00027  -0.05528   0.00000  -0.05521  -0.28234
   D42        1.39131   0.00055   0.02105   0.00000   0.02107   1.41238
   D43       -1.89540   0.00004  -0.10705   0.00000  -0.10646  -2.00186
   D44       -3.12615   0.00027   0.05661   0.00000   0.05544  -3.07071
   D45       -2.57085   0.00060   0.13974   0.00000   0.14012  -2.43073
   D46        1.64453   0.00039   0.13971   0.00000   0.13999   1.78451
   D47       -0.37655   0.00034   0.14217   0.00000   0.14257  -0.23398
   D48       -0.96907   0.00022   0.20508   0.00000   0.20447  -0.76461
   D49       -3.03689   0.00001   0.20505   0.00000   0.20433  -2.83255
   D50        1.22522  -0.00004   0.20751   0.00000   0.20692   1.43213
   D51        2.02723  -0.00029   0.07670   0.00000   0.07666   2.10388
   D52       -0.04059  -0.00050   0.07668   0.00000   0.07653   0.03594
   D53       -2.06167  -0.00054   0.07913   0.00000   0.07911  -1.98256
   D54        0.29841  -0.00001   0.03204   0.00000   0.03239   0.33080
   D55       -1.76940  -0.00022   0.03201   0.00000   0.03225  -1.73715
   D56        2.49270  -0.00026   0.03447   0.00000   0.03483   2.52754
   D57        1.52904   0.00022  -0.03032   0.00000  -0.03050   1.49854
   D58        2.63012   0.00010   0.07066   0.00000   0.07229   2.70241
   D59       -1.88613   0.00010   0.02375   0.00000   0.02356  -1.86257
   D60       -0.14871  -0.00014  -0.02786   0.00000  -0.02827  -0.17698
   D61       -0.68272   0.00011   0.00130   0.00000   0.00136  -0.68136
   D62       -0.65471   0.00006  -0.00512   0.00000  -0.00517  -0.65987
   D63       -2.89424  -0.00021  -0.00076   0.00000  -0.00069  -2.89493
   D64        1.40261  -0.00005   0.00203   0.00000   0.00212   1.40473
   D65        2.49832   0.00008   0.00893   0.00000   0.00881   2.50714
   D66        2.52634   0.00003   0.00251   0.00000   0.00228   2.52862
   D67        0.28681  -0.00025   0.00686   0.00000   0.00676   0.29356
   D68       -1.69953  -0.00009   0.00965   0.00000   0.00956  -1.68996
   D69       -3.09001  -0.00003   0.01211   0.00000   0.01202  -3.07799
   D70        0.01184   0.00002   0.00427   0.00000   0.00436   0.01620
   D71       -0.04133   0.00027   0.01857   0.00000   0.01902  -0.02231
   D72       -3.14067   0.00024   0.02684   0.00000   0.02710  -3.11358
   D73       -1.08388   0.00003   0.01002   0.00000   0.01019  -1.07370
   D74        1.02379  -0.00001   0.00867   0.00000   0.00884   1.03263
   D75        1.06377   0.00017   0.00940   0.00000   0.00924   1.07302
   D76       -3.11174   0.00013   0.00805   0.00000   0.00789  -3.10385
   D77       -3.11817   0.00011   0.00950   0.00000   0.00949  -3.10868
   D78       -1.01050   0.00007   0.00816   0.00000   0.00814  -1.00236
   D79       -0.37276   0.00013  -0.03210   0.00000  -0.03240  -0.40516
   D80        1.63778   0.00008  -0.03769   0.00000  -0.03774   1.60005
   D81       -2.61354   0.00025  -0.03737   0.00000  -0.03755  -2.65109
   D82       -2.58653   0.00012  -0.03501   0.00000  -0.03517  -2.62170
   D83       -0.57599   0.00008  -0.04060   0.00000  -0.04050  -0.61649
   D84        1.45587   0.00024  -0.04027   0.00000  -0.04032   1.41555
   D85       -3.01346   0.00011  -0.03294   0.00000  -0.03316  -3.04662
   D86       -1.00292   0.00006  -0.03853   0.00000  -0.03849  -1.04141
   D87        1.02894   0.00023  -0.03820   0.00000  -0.03831   0.99063
   D88        1.57622   0.00014  -0.03530   0.00000  -0.03553   1.54069
   D89       -2.69643   0.00010  -0.04089   0.00000  -0.04086  -2.73729
   D90       -0.66457   0.00026  -0.04056   0.00000  -0.04068  -0.70525
         Item               Value     Threshold  Converged?
 Maximum Force            0.001214     0.000450     NO 
 RMS     Force            0.000334     0.000300     NO 
 Maximum Displacement     0.678991     0.001800     NO 
 RMS     Displacement     0.136040     0.001200     NO 
 Predicted change in Energy=-2.109137D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 17:13:12 2021, MaxMem=  4294967296 cpu:       109.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.478778   -0.648974    0.908393
      2          6           0       -2.832262   -0.083377   -0.457039
      3          6           0       -4.067419   -0.687107   -1.106944
      4          1           0       -3.961800   -1.759493   -1.240364
      5          1           0       -4.215033   -0.228326   -2.078158
      6          1           0       -4.966648   -0.490592   -0.530978
      7          7           0       -1.621324   -0.193525   -1.285770
      8          1           0       -2.992112    0.977420   -0.267735
      9          1           0       -1.598140   -1.091461   -1.752437
     10          1           0       -1.642319    0.503543   -2.016074
     11          8           0       -3.414647   -1.015088    1.734467
     12          1           0       -4.299976   -0.949656    1.369896
     13          8           0       -1.315094   -0.718072    1.273386
     14         29           0        0.005173    0.005699   -0.068052
     15         17           0       -0.245663    2.376038    0.463355
     16          6           0        2.617769   -0.738392    0.478630
     17          6           0        2.702176   -0.597443   -1.018908
     18          6           0        4.014775   -0.015860   -1.517239
     19          1           0        4.167536    0.987889   -1.131220
     20          1           0        3.998566    0.023882   -2.601391
     21          1           0        4.846681   -0.637319   -1.208097
     22          7           0        1.515283    0.161991   -1.439867
     23          1           0        2.590081   -1.614194   -1.392708
     24          1           0        1.727424    1.152018   -1.461755
     25          1           0        1.263128   -0.090924   -2.383893
     26          8           0        3.708576   -1.126949    1.065173
     27          1           0        3.566524   -1.249621    2.010600
     28          8           0        1.574486   -0.547169    1.084430
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.519623   0.000000
     3  C    2.566479   1.520683   0.000000
     4  H    2.837211   2.167676   1.085804   0.000000
     5  H    3.480088   2.135671   1.084217   1.763661   0.000000
     6  H    2.878606   2.174143   1.085803   1.767218   1.739964
     7  N    2.399377   1.471495   2.501796   2.816407   2.712271
     8  H    2.071701   1.089348   2.152023   3.062188   2.495394
     9  H    2.837487   2.053617   2.584086   2.509059   2.774748
    10  H    3.252763   2.047200   2.850487   3.332125   2.675508
    11  O    1.300881   2.451522   2.933820   3.114986   3.974383
    12  H    1.902671   2.498463   2.501550   2.753844   3.523721
    13  O    1.221538   2.387259   3.638986   3.795860   4.458962
    14  Cu   2.748100   2.865359   4.259728   4.497455   4.680324
    15  Cl   3.786232   3.685965   5.143394   5.815062   5.384969
    16  C    5.115416   5.568425   6.870837   6.876650   7.313311
    17  C    5.528058   5.586588   6.770761   6.768160   7.007570
    18  C    6.960658   6.928961   8.120393   8.169619   8.251637
    19  H    7.142327   7.113318   8.403611   8.581733   8.523106
    20  H    7.397790   7.160304   8.234014   8.270445   8.234112
    21  H    7.625091   7.735445   8.914813   8.879734   9.112571
    22  N    4.703669   4.464000   5.656709   5.807783   5.778952
    23  H    5.649782   5.711451   6.727812   6.555262   6.978542
    24  H    5.152990   4.829740   6.090031   6.394778   6.131729
    25  H    5.015219   4.526040   5.513689   5.602826   5.488406
    26  O    6.207769   6.796229   8.085645   8.034320   8.571560
    27  H    6.174246   6.956567   8.265143   8.216106   8.849498
    28  O    4.058362   4.691551   6.054155   6.125754   6.604707
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442260   0.000000
     8  H    2.474500   2.070403   0.000000
     9  H    3.633161   1.012227   2.903062   0.000000
    10  H    3.774252   1.009796   2.259025   1.617249   0.000000
    11  O    2.795719   3.607327   2.856122   3.932434   4.417460
    12  H    2.066039   3.847009   2.847097   4.131463   4.543096
    13  O    4.079378   2.630248   2.839389   3.061884   3.524197
    14  Cu   5.017929   2.041573   3.157187   2.571288   2.599398
    15  Cl   5.611948   3.399196   3.167587   4.331567   3.406531
    16  C    7.655331   4.623840   5.913699   4.782907   5.090609
    17  C    7.685074   4.350519   5.955617   4.390311   4.591421
    18  C    9.047876   5.643648   7.186400   5.719882   5.702748
    19  H    9.272514   5.910205   7.211538   6.160570   5.896777
    20  H    9.215550   5.775923   7.431337   5.769561   5.691420
    21  H    9.837757   6.483678   8.058433   6.483693   6.637885
    22  N    6.577794   3.160449   4.728153   3.370792   3.227867
    23  H    7.688252   4.445859   6.256429   4.236017   4.773532
    24  H    6.955222   3.613249   4.871365   4.022073   3.476055
    25  H    6.511770   3.088117   4.870991   3.096234   2.988362
    26  O    8.843765   5.899666   7.148723   6.008446   6.386288
    27  H    8.935926   6.236599   7.291517   6.392121   6.813203
    28  O    6.737891   3.994510   5.000654   4.290643   4.589658
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959688   0.000000
    13  O    2.170009   2.995408   0.000000
    14  Cu   3.998281   4.638395   2.016533   0.000000
    15  Cl   4.812267   5.321608   3.372439   2.442093   0.000000
    16  C    6.167960   6.978122   4.012413   2.770955   4.230738
    17  C    6.720940   7.406792   4.626837   2.922624   4.441672
    18  C    8.171192   8.851137   6.057078   4.263510   5.272121
    19  H    8.349466   9.039271   6.225083   4.406846   4.893461
    20  H    8.650715   9.251200   6.618110   4.729199   5.739232
    21  H    8.777867   9.508152   6.643173   5.015314   6.148662
    22  N    5.980478   6.553454   4.018368   2.046151   3.409573
    23  H    6.796684   7.452951   4.812637   3.325735   5.235300
    24  H    6.430636   6.983182   4.498349   2.494515   3.016181
    25  H    6.300520   6.765832   4.518432   2.637216   4.058223
    26  O    7.155472   8.016309   5.044581   4.035132   5.316870
    27  H    6.990565   7.898247   4.965503   4.310434   5.483807
    28  O    5.053014   5.895150   2.900790   2.024011   3.499116
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.506524   0.000000
    18  C    2.541098   1.519701   0.000000
    19  H    2.823729   2.161752   1.086212   0.000000
    20  H    3.460375   2.137972   1.085001   1.766143   0.000000
    21  H    2.797019   2.153204   1.083443   1.763079   1.760044
    22  N    2.388890   1.470599   2.507006   2.794963   2.744979
    23  H    2.066326   1.089071   2.144746   3.054108   2.475488
    24  H    2.851571   2.051065   2.568850   2.467861   2.780206
    25  H    3.232384   2.047096   2.885877   3.341947   2.746472
    26  O    1.298026   2.374155   2.827920   3.083395   3.853855
    27  H    1.873079   3.217197   3.764140   3.903678   4.804054
    28  O    1.221474   2.387100   3.606381   3.740243   4.448319
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433778   0.000000
    23  H    2.465890   2.076596   0.000000
    24  H    3.604974   1.012737   2.898426   0.000000
    25  H    3.810892   1.009324   2.250245   1.615802   0.000000
    26  O    2.588972   3.570312   2.744015   3.937515   4.353116
    27  H    3.517631   4.255110   3.559335   4.605150   5.095074
    28  O    3.996382   2.622687   2.882046   3.064912   3.512032
                   26         27         28
    26  O    0.000000
    27  H    0.963878   0.000000
    28  O    2.211529   2.306392   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.12D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.527794    0.944465   -0.047893
      2          6           0        2.777811   -0.516891   -0.381340
      3          6           0        3.964541   -0.777553   -1.295782
      4          1           0        3.853973   -0.263737   -2.245906
      5          1           0        4.038601   -1.842962   -1.482717
      6          1           0        4.902739   -0.476556   -0.839543
      7          7           0        1.509847   -1.054327   -0.899730
      8          1           0        2.946611   -0.981827    0.589237
      9          1           0        1.456317   -0.917847   -1.901285
     10          1           0        1.474283   -2.052122   -0.748639
     11          8           0        3.523257    1.770531    0.089800
     12          1           0        4.379187    1.380128   -0.099860
     13          8           0        1.394307    1.354699    0.149770
     14         29           0       -0.023818   -0.073436    0.024252
     15         17           0        0.255252   -1.017219    2.259249
     16          6           0       -2.586120    0.963346   -0.170384
     17          6           0       -2.780697   -0.334512   -0.910194
     18          6           0       -4.128756   -0.993371   -0.669090
     19          1           0       -4.257058   -1.245473    0.379643
     20          1           0       -4.192250   -1.901999   -1.258660
     21          1           0       -4.933114   -0.332092   -0.968367
     22          7           0       -1.631095   -1.188480   -0.575809
     23          1           0       -2.692000   -0.062428   -1.960993
     24          1           0       -1.848467   -1.761886    0.230164
     25          1           0       -1.447765   -1.829346   -1.333710
     26          8           0       -3.629328    1.733373   -0.110011
     27          1           0       -3.417820    2.566549    0.326042
     28          8           0       -1.502048    1.282736    0.293056
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9094943      0.2960240      0.2868728
 Leave Link  202 at Wed Jul  7 17:13:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.9085473119 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2196
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.34D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    296.147 Ang**2
 GePol: Cavity volume                                =    305.305 Ang**3
 Leave Link  301 at Wed Jul  7 17:13:12 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.35D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.21D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 17:13:15 2021, MaxMem=  4294967296 cpu:        36.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 17:13:15 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999758   -0.021866    0.001412   -0.001780 Ang=  -2.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999446    0.033120   -0.001893    0.002698 Ang=   3.81 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.85D-01
 Max alpha theta=  7.762 degrees.
 Max  beta theta=  8.653 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul  7 17:13:47 2021, MaxMem=  4294967296 cpu:       380.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14467248.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2194.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.77D-15 for   1787    138.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2194.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.35D-13 for   1846   1796.
 E= -2747.58901411730    
 DIIS: error= 2.09D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58901411730     IErMin= 1 ErrMin= 2.09D-03
 ErrMax= 2.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 3.18D-03
 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.09D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.090 Goal=   None    Shift=    0.000
 Gap=   225.735 Goal=   None    Shift=    0.000
 GapD=  105.090 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.84D-03 MaxDP=4.79D-01              OVMax= 3.13D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.36D-03    CP:  1.03D+00
 E= -2747.58924924927     Delta-E=       -0.000235131971 Rises=F Damp=F
 DIIS: error= 2.23D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58924924927     IErMin= 2 ErrMin= 2.23D-04
 ErrMax= 2.23D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 3.18D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.23D-03
 Coeff-Com:  0.875D-01 0.912D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.873D-01 0.913D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.60D-04 MaxDP=1.12D-02 DE=-2.35D-04 OVMax= 1.83D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.47D-04    CP:  1.04D+00  1.05D+00
 E= -2747.58925799092     Delta-E=       -0.000008741654 Rises=F Damp=F
 DIIS: error= 2.19D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58925799092     IErMin= 3 ErrMin= 2.19D-04
 ErrMax= 2.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.08D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03
 Coeff-Com: -0.105D-01 0.480D+00 0.531D+00
 Coeff-En:   0.000D+00 0.436D+00 0.564D+00
 Coeff:     -0.105D-01 0.480D+00 0.531D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.70D-02 DE=-8.74D-06 OVMax= 8.67D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.07D-05    CP:  1.04D+00  1.07D+00  6.46D-01
 E= -2747.58928902574     Delta-E=       -0.000031034817 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58928902574     IErMin= 4 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-06 BMatP= 1.76D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-02 0.107D+00 0.143D+00 0.755D+00
 Coeff:     -0.439D-02 0.107D+00 0.143D+00 0.755D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.48D-03 DE=-3.10D-05 OVMax= 1.27D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.22D-06    CP:  1.04D+00  1.07D+00  6.60D-01  9.86D-01
 E= -2747.58928924392     Delta-E=       -0.000000218178 Rises=F Damp=F
 DIIS: error= 8.28D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58928924392     IErMin= 5 ErrMin= 8.28D-06
 ErrMax= 8.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-03-0.305D-01-0.202D-01 0.361D+00 0.690D+00
 Coeff:     -0.313D-03-0.305D-01-0.202D-01 0.361D+00 0.690D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.44D-06 MaxDP=6.85D-04 DE=-2.18D-07 OVMax= 6.17D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.25D-06    CP:  1.04D+00  1.07D+00  6.74D-01  1.13D+00  6.14D-01
 E= -2747.58928932247     Delta-E=       -0.000000078550 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58928932247     IErMin= 6 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-08 BMatP= 3.90D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03-0.235D-01-0.206D-01 0.125D+00 0.338D+00 0.581D+00
 Coeff:      0.168D-03-0.235D-01-0.206D-01 0.125D+00 0.338D+00 0.581D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=3.07D-04 DE=-7.86D-08 OVMax= 4.17D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.04D+00  1.07D+00  6.75D-01  1.12D+00  7.56D-01
                    CP:  7.94D-01
 E= -2747.58928933525     Delta-E=       -0.000000012778 Rises=F Damp=F
 DIIS: error= 2.63D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58928933525     IErMin= 7 ErrMin= 2.63D-06
 ErrMax= 2.63D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 4.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.614D-04-0.889D-04-0.669D-03-0.230D-01-0.356D-01 0.958D-01
 Coeff-Com:  0.963D+00
 Coeff:      0.614D-04-0.889D-04-0.669D-03-0.230D-01-0.356D-01 0.958D-01
 Coeff:      0.963D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=2.37D-04 DE=-1.28D-08 OVMax= 6.01D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.41D-07    CP:  1.04D+00  1.07D+00  6.75D-01  1.13D+00  7.76D-01
                    CP:  9.58D-01  1.42D+00
 E= -2747.58928934389     Delta-E=       -0.000000008638 Rises=F Damp=F
 DIIS: error= 2.39D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58928934389     IErMin= 8 ErrMin= 2.39D-06
 ErrMax= 2.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 6.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.675D-02 0.574D-02-0.434D-01-0.110D+00-0.129D+00
 Coeff-Com:  0.360D+00 0.911D+00
 Coeff:     -0.266D-04 0.675D-02 0.574D-02-0.434D-01-0.110D+00-0.129D+00
 Coeff:      0.360D+00 0.911D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.24D-04 DE=-8.64D-09 OVMax= 6.31D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.74D-07    CP:  1.04D+00  1.07D+00  6.74D-01  1.13D+00  8.09D-01
                    CP:  9.98D-01  2.03D+00  1.27D+00
 E= -2747.58928935187     Delta-E=       -0.000000007985 Rises=F Damp=F
 DIIS: error= 2.12D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58928935187     IErMin= 9 ErrMin= 2.12D-06
 ErrMax= 2.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 4.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.768D-04 0.413D-02 0.402D-02-0.282D-02-0.290D-01-0.169D+00
 Coeff-Com: -0.790D+00 0.496D+00 0.149D+01
 Coeff:     -0.768D-04 0.413D-02 0.402D-02-0.282D-02-0.290D-01-0.169D+00
 Coeff:     -0.790D+00 0.496D+00 0.149D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.80D-06 MaxDP=2.15D-04 DE=-7.99D-09 OVMax= 1.30D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.68D-07    CP:  1.04D+00  1.07D+00  6.74D-01  1.14D+00  8.21D-01
                    CP:  1.19D+00  2.87D+00  2.62D+00  2.29D+00
 E= -2747.58928936500     Delta-E=       -0.000000013129 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58928936500     IErMin=10 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-09 BMatP= 3.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.833D-05-0.527D-02-0.429D-02 0.448D-01 0.107D+00 0.511D-01
 Coeff-Com: -0.726D+00-0.816D+00 0.740D+00 0.161D+01
 Coeff:     -0.833D-05-0.527D-02-0.429D-02 0.448D-01 0.107D+00 0.511D-01
 Coeff:     -0.726D+00-0.816D+00 0.740D+00 0.161D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.34D-06 MaxDP=3.17D-04 DE=-1.31D-08 OVMax= 1.89D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  1.04D+00  1.07D+00  6.73D-01  1.14D+00  8.51D-01
                    CP:  1.37D+00  3.00D+00  3.00D+00  3.00D+00  2.18D+00
 E= -2747.58928937626     Delta-E=       -0.000000011263 Rises=F Damp=F
 DIIS: error= 7.21D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58928937626     IErMin=11 ErrMin= 7.21D-07
 ErrMax= 7.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-10 BMatP= 1.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04-0.441D-02-0.395D-02 0.206D-01 0.630D-01 0.889D-01
 Coeff-Com:  0.725D-01-0.676D+00-0.220D+00 0.647D+00 0.101D+01
 Coeff:      0.327D-04-0.441D-02-0.395D-02 0.206D-01 0.630D-01 0.889D-01
 Coeff:      0.725D-01-0.676D+00-0.220D+00 0.647D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.19D-06 MaxDP=1.56D-04 DE=-1.13D-08 OVMax= 9.04D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.57D-07    CP:  1.04D+00  1.07D+00  6.72D-01  1.14D+00  8.72D-01
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  2.83D+00
                    CP:  1.61D+00
 E= -2747.58928937850     Delta-E=       -0.000000002236 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58928937850     IErMin=12 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 5.42D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.388D-05 0.914D-03 0.754D-03-0.896D-02-0.199D-01-0.117D-01
 Coeff-Com:  0.188D+00 0.873D-01-0.120D+00-0.349D+00 0.800D-01 0.115D+01
 Coeff:      0.388D-05 0.914D-03 0.754D-03-0.896D-02-0.199D-01-0.117D-01
 Coeff:      0.188D+00 0.873D-01-0.120D+00-0.349D+00 0.800D-01 0.115D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=4.15D-05 DE=-2.24D-09 OVMax= 2.01D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.04D+00  1.07D+00  6.72D-01  1.14D+00  8.75D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.16D+00
 E= -2747.58928937872     Delta-E=       -0.000000000220 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58928937872     IErMin=13 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 1.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.533D-05 0.130D-02 0.115D-02-0.757D-02-0.210D-01-0.231D-01
 Coeff-Com:  0.524D-01 0.171D+00 0.980D-02-0.265D+00-0.190D+00 0.446D+00
 Coeff-Com:  0.826D+00
 Coeff:     -0.533D-05 0.130D-02 0.115D-02-0.757D-02-0.210D-01-0.231D-01
 Coeff:      0.524D-01 0.171D+00 0.980D-02-0.265D+00-0.190D+00 0.446D+00
 Coeff:      0.826D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.09D-07 MaxDP=1.07D-05 DE=-2.20D-10 OVMax= 6.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.72D-08    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.77D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.27D+00  1.24D+00
 E= -2747.58928937883     Delta-E=       -0.000000000112 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58928937883     IErMin=14 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 4.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-05-0.107D-03-0.796D-04 0.164D-02 0.298D-02 0.114D-02
 Coeff-Com: -0.430D-01-0.446D-02 0.304D-01 0.645D-01-0.455D-01-0.249D+00
 Coeff-Com:  0.683D-01 0.117D+01
 Coeff:     -0.166D-05-0.107D-03-0.796D-04 0.164D-02 0.298D-02 0.114D-02
 Coeff:     -0.430D-01-0.446D-02 0.304D-01 0.645D-01-0.455D-01-0.249D+00
 Coeff:      0.683D-01 0.117D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.99D-08 MaxDP=9.10D-06 DE=-1.12D-10 OVMax= 5.78D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.79D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.33D+00  1.43D+00  2.00D+00
 E= -2747.58928937875     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.58928937883     IErMin=15 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 2.08D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-05-0.845D-03-0.749D-03 0.524D-02 0.141D-01 0.144D-01
 Coeff-Com: -0.491D-01-0.107D+00 0.562D-02 0.191D+00 0.992D-01-0.377D+00
 Coeff-Com: -0.486D+00 0.496D+00 0.120D+01
 Coeff:      0.260D-05-0.845D-03-0.749D-03 0.524D-02 0.141D-01 0.144D-01
 Coeff:     -0.491D-01-0.107D+00 0.562D-02 0.191D+00 0.992D-01-0.377D+00
 Coeff:     -0.486D+00 0.496D+00 0.120D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.23D-05 DE= 8.46D-11 OVMax= 7.16D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.14D-08    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.80D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.83D+00  1.38D+00  1.62D+00  3.00D+00  2.26D+00
 E= -2747.58928937890     Delta-E=       -0.000000000152 Rises=F Damp=F
 DIIS: error= 9.39D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58928937890     IErMin=16 ErrMin= 9.39D-08
 ErrMax= 9.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 1.60D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-05-0.186D-03-0.183D-03 0.144D-03 0.199D-02 0.428D-02
 Coeff-Com:  0.295D-01-0.291D-01-0.368D-01-0.157D-02 0.841D-01 0.126D+00
 Coeff-Com: -0.264D+00-0.109D+01 0.476D+00 0.170D+01
 Coeff:      0.266D-05-0.186D-03-0.183D-03 0.144D-03 0.199D-02 0.428D-02
 Coeff:      0.295D-01-0.291D-01-0.368D-01-0.157D-02 0.841D-01 0.126D+00
 Coeff:     -0.264D+00-0.109D+01 0.476D+00 0.170D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.72D-07 MaxDP=2.16D-05 DE=-1.52D-10 OVMax= 1.23D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.80D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.84D+00  1.44D+00  1.94D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58928937882     Delta-E=        0.000000000074 Rises=F Damp=F
 DIIS: error= 6.01D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58928937890     IErMin=17 ErrMin= 6.01D-08
 ErrMax= 6.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-12 BMatP= 1.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.156D-05 0.617D-03 0.541D-03-0.393D-02-0.105D-01-0.988D-02
 Coeff-Com:  0.390D-01 0.841D-01-0.172D-01-0.141D+00-0.673D-01 0.310D+00
 Coeff-Com:  0.344D+00-0.514D+00-0.868D+00 0.174D+00 0.168D+01
 Coeff:     -0.156D-05 0.617D-03 0.541D-03-0.393D-02-0.105D-01-0.988D-02
 Coeff:      0.390D-01 0.841D-01-0.172D-01-0.141D+00-0.673D-01 0.310D+00
 Coeff:      0.344D+00-0.514D+00-0.868D+00 0.174D+00 0.168D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=2.18D-05 DE= 7.37D-11 OVMax= 1.24D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.30D-08    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.79D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.51D+00  2.22D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.42D+00
 E= -2747.58928937886     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58928937890     IErMin=18 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-12 BMatP= 4.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.266D-03 0.241D-03-0.137D-02-0.414D-02-0.477D-02
 Coeff-Com:  0.453D-02 0.363D-01 0.618D-02-0.475D-01-0.479D-01 0.685D-01
 Coeff-Com:  0.196D+00 0.150D+00-0.422D+00-0.472D+00 0.562D+00 0.975D+00
 Coeff:     -0.135D-05 0.266D-03 0.241D-03-0.137D-02-0.414D-02-0.477D-02
 Coeff:      0.453D-02 0.363D-01 0.618D-02-0.475D-01-0.479D-01 0.685D-01
 Coeff:      0.196D+00 0.150D+00-0.422D+00-0.472D+00 0.562D+00 0.975D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=7.86D-06 DE=-3.09D-11 OVMax= 4.56D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.79D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.53D+00  2.34D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.93D+00  1.36D+00
 E= -2747.58928937893     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 1.49D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58928937893     IErMin=19 ErrMin= 1.49D-08
 ErrMax= 1.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 1.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-06-0.226D-03-0.194D-03 0.154D-02 0.395D-02 0.335D-02
 Coeff-Com: -0.176D-01-0.319D-01 0.128D-01 0.542D-01 0.176D-01-0.135D+00
 Coeff-Com: -0.107D+00 0.307D+00 0.304D+00-0.250D+00-0.647D+00 0.303D+00
 Coeff-Com:  0.118D+01
 Coeff:      0.354D-06-0.226D-03-0.194D-03 0.154D-02 0.395D-02 0.335D-02
 Coeff:     -0.176D-01-0.319D-01 0.128D-01 0.542D-01 0.176D-01-0.135D+00
 Coeff:     -0.107D+00 0.307D+00 0.304D+00-0.250D+00-0.647D+00 0.303D+00
 Coeff:      0.118D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.71D-08 MaxDP=4.52D-06 DE=-7.82D-11 OVMax= 2.65D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.04D+00  1.07D+00  6.72D-01  1.13D+00  8.80D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.55D+00  2.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.57D+00  1.60D+00
 E= -2747.58928937892     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 8.83D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58928937893     IErMin=20 ErrMin= 8.83D-09
 ErrMax= 8.83D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-13 BMatP= 5.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-06-0.573D-04-0.518D-04 0.302D-03 0.878D-03 0.994D-03
 Coeff-Com: -0.112D-02-0.863D-02-0.414D-03 0.105D-01 0.103D-01-0.148D-01
 Coeff-Com: -0.426D-01-0.287D-01 0.867D-01 0.981D-01-0.117D+00-0.206D+00
 Coeff-Com:  0.580D-02 0.121D+01
 Coeff:      0.289D-06-0.573D-04-0.518D-04 0.302D-03 0.878D-03 0.994D-03
 Coeff:     -0.112D-02-0.863D-02-0.414D-03 0.105D-01 0.103D-01-0.148D-01
 Coeff:     -0.426D-01-0.287D-01 0.867D-01 0.981D-01-0.117D+00-0.206D+00
 Coeff:      0.580D-02 0.121D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-08 MaxDP=1.15D-06 DE= 1.46D-11 OVMax= 7.88D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58928937882     Delta-E=        0.000000000099 Rises=F Damp=F
 DIIS: error= 7.55D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58928937893     IErMin=20 ErrMin= 7.55D-09
 ErrMax= 7.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-14 BMatP= 1.19D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.692D-04 0.588D-04-0.481D-03-0.122D-02-0.102D-02 0.605D-02
 Coeff-Com:  0.927D-02-0.385D-02-0.174D-01-0.486D-02 0.438D-01 0.320D-01
 Coeff-Com: -0.102D+00-0.975D-01 0.905D-01 0.207D+00-0.118D+00-0.392D+00
 Coeff-Com:  0.127D+00 0.122D+01
 Coeff:      0.692D-04 0.588D-04-0.481D-03-0.122D-02-0.102D-02 0.605D-02
 Coeff:      0.927D-02-0.385D-02-0.174D-01-0.486D-02 0.438D-01 0.320D-01
 Coeff:     -0.102D+00-0.975D-01 0.905D-01 0.207D+00-0.118D+00-0.392D+00
 Coeff:      0.127D+00 0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.97D-08 MaxDP=3.08D-06 DE= 9.91D-11 OVMax= 4.04D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00
 E= -2747.58928937878     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 6.32D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58928937893     IErMin=20 ErrMin= 6.32D-09
 ErrMax= 6.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-14 BMatP= 5.45D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.52D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.74D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.99D-15
 Inversion failed.  Reducing to 17 matrices.
 Coeff-Com: -0.192D-04-0.430D-03 0.531D-03 0.309D-03 0.145D-03-0.153D-02
 Coeff-Com: -0.211D-02 0.578D-02 0.197D-01-0.855D-02-0.382D-01 0.676D-02
 Coeff-Com:  0.737D-01 0.430D-01-0.382D+00-0.117D+00 0.140D+01
 Coeff:     -0.192D-04-0.430D-03 0.531D-03 0.309D-03 0.145D-03-0.153D-02
 Coeff:     -0.211D-02 0.578D-02 0.197D-01-0.855D-02-0.382D-01 0.676D-02
 Coeff:      0.737D-01 0.430D-01-0.382D+00-0.117D+00 0.140D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.26D-09 MaxDP=5.40D-07 DE= 3.82D-11 OVMax= 2.50D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.58928938     A.U. after   22 cycles
            NFock= 22  Conv=0.53D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175070436D+03 PE=-9.636943346372D+03 EE= 2.585270439246D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 17:19:07 2021, MaxMem=  4294967296 cpu:      3975.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15210145D+03


 **** Warning!!: The largest beta MO coefficient is  0.15418040D+03

 Leave Link  801 at Wed Jul  7 17:19:08 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 17:19:11 2021, MaxMem=  4294967296 cpu:        39.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 17:19:11 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 17:25:38 2021, MaxMem=  4294967296 cpu:      4668.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.13D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.61D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 7.76D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.88D-03 3.97D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-05 7.30D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-07 4.67D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-09 3.61D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-11 2.73D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-13 1.71D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.21D-15 2.54D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.90D-16 1.49D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.32 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 17:50:54 2021, MaxMem=  4294967296 cpu:     19050.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul  7 17:51:12 2021, MaxMem=  4294967296 cpu:       218.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 17:51:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 17:55:36 2021, MaxMem=  4294967296 cpu:      3328.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.04063372D-01-1.06258746D+00-5.46200907D+00
 Polarizability= 1.83308845D+02-1.09850630D+00 1.46720030D+02
                 1.82944529D+00 3.83086625D+00 1.38932612D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000815963    0.000633878    0.000189432
      2        6           0.000274244   -0.000683511    0.000456112
      3        6          -0.000088077   -0.000447049    0.000200956
      4        1          -0.000211648   -0.000039346   -0.000192700
      5        1           0.000086316   -0.000099938   -0.000049681
      6        1          -0.000157062    0.000074500    0.000095621
      7        7          -0.000870953    0.000214156    0.001016805
      8        1          -0.000128689   -0.000277746   -0.000627760
      9        1           0.000143391   -0.000171453   -0.000014847
     10        1          -0.000159338    0.000678292    0.000471179
     11        8           0.000435821    0.000024923   -0.000198687
     12        1          -0.000067702    0.000323901   -0.000046403
     13        8          -0.001593749   -0.000379332   -0.001092338
     14       29           0.001939759    0.000230874   -0.000960810
     15       17           0.000345419    0.000061221   -0.000019394
     16        6           0.000439636   -0.001796037   -0.000241456
     17        6           0.000118851   -0.000173521   -0.000534997
     18        6           0.000176278    0.000178912   -0.000113517
     19        1           0.000118790    0.000097345   -0.000091301
     20        1           0.000101183    0.000151579    0.000369831
     21        1           0.000075497    0.000014805    0.000012155
     22        7          -0.000291715    0.000781642   -0.000925841
     23        1           0.000253262    0.000348335   -0.000425412
     24        1          -0.000292400    0.000037550   -0.000195085
     25        1          -0.000322056   -0.000437831    0.000149467
     26        8           0.000048920    0.000113525    0.000171819
     27        1           0.000053707    0.000128997    0.000050584
     28        8          -0.001243645    0.000411329    0.002546268
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002546268 RMS     0.000588887
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 17:55:37 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001243655 RMS     0.000278962
 Search for a local minimum.
 Step number  14 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .27896D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00072   0.00108   0.00206   0.00247   0.00266
     Eigenvalues ---    0.00298   0.00376   0.00459   0.00786   0.01160
     Eigenvalues ---    0.01201   0.01408   0.01716   0.01794   0.02047
     Eigenvalues ---    0.02291   0.02799   0.02916   0.03010   0.03354
     Eigenvalues ---    0.03672   0.03970   0.03972   0.04307   0.04498
     Eigenvalues ---    0.04678   0.04697   0.04842   0.04891   0.05029
     Eigenvalues ---    0.05109   0.05352   0.05802   0.06293   0.06834
     Eigenvalues ---    0.07824   0.08086   0.08397   0.09073   0.10031
     Eigenvalues ---    0.11157   0.12752   0.13271   0.13310   0.14082
     Eigenvalues ---    0.15955   0.16028   0.16646   0.16744   0.17892
     Eigenvalues ---    0.19885   0.21146   0.23612   0.25448   0.29399
     Eigenvalues ---    0.30171   0.30894   0.31074   0.33105   0.33586
     Eigenvalues ---    0.33981   0.35807   0.35976   0.35994   0.36256
     Eigenvalues ---    0.36365   0.36934   0.37388   0.46875   0.46911
     Eigenvalues ---    0.47996   0.48056   0.50878   0.51611   0.55256
     Eigenvalues ---    0.56056   0.80789   0.81934
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13
 RFO step:  Lambda=-7.60030860D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.56D-04 SmlDif=  1.00D-05
 RMS Error=  0.2462169177D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.36102   -0.36102
 Iteration  1 RMS(Cart)=  0.12915947 RMS(Int)=  0.00478313
 Iteration  2 RMS(Cart)=  0.00894315 RMS(Int)=  0.00090987
 Iteration  3 RMS(Cart)=  0.00002020 RMS(Int)=  0.00090980
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00090980
 ITry= 1 IFail=0 DXMaxC= 5.68D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87167  -0.00050   0.00087  -0.00711  -0.00734   2.86433
    R2        2.45831  -0.00052   0.00050   0.00023   0.00073   2.45904
    R3        2.30837  -0.00100   0.00080  -0.00381  -0.00278   2.30559
    R4        2.87368   0.00048   0.00150   0.00463   0.00614   2.87981
    R5        2.78072  -0.00027   0.00010  -0.00330  -0.00444   2.77629
    R6        2.05857  -0.00036  -0.00012  -0.00172  -0.00184   2.05673
    R7        2.05187   0.00005  -0.00019   0.00035   0.00016   2.05203
    R8        2.04887  -0.00002   0.00006  -0.00008  -0.00002   2.04885
    R9        2.05187   0.00020  -0.00071   0.00075   0.00003   2.05190
   R10        1.91283   0.00017  -0.00003  -0.00019  -0.00022   1.91261
   R11        1.90824   0.00013  -0.00010  -0.00053  -0.00064   1.90760
   R12        3.85801   0.00009   0.00370   0.01761   0.02154   3.87955
   R13        1.81355   0.00010  -0.00019   0.00043   0.00024   1.81378
   R14        3.81069  -0.00011  -0.00513  -0.01651  -0.02027   3.79043
   R15        4.61489   0.00002  -0.00421   0.00211  -0.00210   4.61279
   R16        3.86666   0.00039  -0.00686  -0.01165  -0.01937   3.84730
   R17        3.82483   0.00071   0.00903   0.00437   0.01287   3.83769
   R18        2.84692   0.00094  -0.00252   0.00720   0.00580   2.85272
   R19        2.45291   0.00011   0.00035   0.00097   0.00132   2.45423
   R20        2.30825   0.00124  -0.00145   0.00280   0.00203   2.31028
   R21        2.87182   0.00042  -0.00033   0.00369   0.00336   2.87517
   R22        4.04018   0.00002   0.00016   0.00221   0.00236   4.04255
   R23        2.77903   0.00058  -0.00165   0.00402   0.00258   2.78161
   R24        2.05805  -0.00020   0.00063  -0.00206  -0.00143   2.05662
   R25        2.05264   0.00007   0.00001  -0.00007  -0.00006   2.05258
   R26        2.05036  -0.00028   0.00034  -0.00135  -0.00100   2.04935
   R27        2.04741   0.00005  -0.00007  -0.00002  -0.00009   2.04732
   R28        1.91380  -0.00003   0.00044  -0.00081  -0.00037   1.91342
   R29        1.90735   0.00006   0.00007  -0.00021  -0.00014   1.90720
   R30        1.82147   0.00003  -0.00005  -0.00013  -0.00018   1.82128
    A1        2.10364  -0.00029  -0.00210  -0.01076  -0.01105   2.09259
    A2        2.10729   0.00040   0.00393   0.01040   0.01072   2.11801
    A3        2.07109  -0.00010  -0.00179   0.00069   0.00067   2.07176
    A4        2.00996  -0.00020  -0.00269  -0.01935  -0.02030   1.98966
    A5        1.86164  -0.00018   0.00305   0.01043   0.00951   1.87115
    A6        1.81360   0.00022   0.00265   0.01168   0.01476   1.82836
    A7        1.98014   0.00055  -0.00639  -0.00219  -0.00712   1.97301
    A8        1.91951  -0.00009   0.00303  -0.00614  -0.00387   1.91564
    A9        1.86661  -0.00036   0.00141   0.00876   0.01074   1.87735
   A10        1.94509   0.00039  -0.00386  -0.00174  -0.00560   1.93949
   A11        1.90226  -0.00008  -0.00138   0.00012  -0.00129   1.90097
   A12        1.95424  -0.00008   0.00582   0.00016   0.00598   1.96022
   A13        1.89768  -0.00020   0.00035   0.00306   0.00338   1.90106
   A14        1.90127  -0.00011  -0.00247  -0.00380  -0.00625   1.89501
   A15        1.86067   0.00005   0.00171   0.00252   0.00421   1.86487
   A16        1.92293   0.00002  -0.00012  -0.00144  -0.00060   1.92232
   A17        1.91615  -0.00019   0.00020  -0.00254  -0.00093   1.91522
   A18        1.88851   0.00014   0.00391   0.03156   0.03203   1.92054
   A19        1.85398   0.00023  -0.00173   0.00320   0.00067   1.85465
   A20        1.92123  -0.00033  -0.00889  -0.01660  -0.02464   1.89659
   A21        1.96121   0.00013   0.00652  -0.01511  -0.00780   1.95341
   A22        1.98586  -0.00022   0.00227  -0.00735  -0.00507   1.98079
   A23        1.98739   0.00008   0.00137   0.01868   0.01785   2.00524
   A24        1.41025  -0.00029  -0.00062  -0.00221  -0.00447   1.40578
   A25        1.71396   0.00044   0.02445   0.01041   0.03508   1.74905
   A26        1.76760   0.00008   0.00478   0.00080   0.00487   1.77248
   A27        2.76707  -0.00031  -0.03802  -0.02057  -0.05867   2.70840
   A28        1.70759   0.00010  -0.01752   0.01329  -0.00409   1.70351
   A29        2.84591   0.00045   0.03068   0.00877   0.03909   2.88500
   A30        1.60162   0.00003  -0.00306  -0.01366  -0.01044   1.59118
   A31        1.71889  -0.00052  -0.01565  -0.02222  -0.03756   1.68134
   A32        1.79350  -0.00017   0.01396   0.00869   0.02292   1.81641
   A33        1.40036   0.00025  -0.00341   0.01347   0.01169   1.41205
   A34        2.01540   0.00018  -0.00011  -0.00686  -0.00703   2.00837
   A35        2.12493   0.00003  -0.00101   0.01017   0.00915   2.13408
   A36        2.14185  -0.00018   0.00102  -0.00257  -0.00161   2.14024
   A37        1.99342  -0.00004   0.00120  -0.01194  -0.01060   1.98282
   A38        2.49299  -0.00010   0.00131  -0.01258  -0.01114   2.48185
   A39        1.86256  -0.00007  -0.00143   0.01024   0.00870   1.87126
   A40        1.82148   0.00014  -0.00031   0.00905   0.00862   1.83010
   A41        1.98843   0.00017   0.00077  -0.00535  -0.00456   1.98387
   A42        1.91095  -0.00008  -0.00015  -0.00225  -0.00237   1.90858
   A43        1.69858   0.00019  -0.00034  -0.00461  -0.00495   1.69362
   A44        1.65056  -0.00008   0.00095  -0.00243  -0.00145   1.64911
   A45        1.87633  -0.00013  -0.00025   0.00230   0.00198   1.87831
   A46        1.93754   0.00024  -0.00016   0.00083   0.00067   1.93821
   A47        1.92849   0.00004  -0.00018   0.00046   0.00028   1.92878
   A48        1.90007  -0.00007   0.00053  -0.00237  -0.00185   1.89822
   A49        1.89722  -0.00010  -0.00021   0.00023   0.00002   1.89724
   A50        1.89398  -0.00001  -0.00011   0.00083   0.00074   1.89472
   A51        1.94367   0.00016   0.00213   0.00459   0.00477   1.94844
   A52        1.81703  -0.00028  -0.00286  -0.00763  -0.01003   1.80700
   A53        2.00815  -0.00006   0.00087  -0.00612  -0.00451   2.00364
   A54        1.91979   0.00020   0.00054   0.00382   0.00478   1.92457
   A55        1.91767  -0.00010  -0.00120   0.00167   0.00124   1.91891
   A56        1.85155   0.00008   0.00037   0.00359   0.00356   1.85511
   A57        1.93636   0.00004   0.00015  -0.00044  -0.00029   1.93607
   A58        2.00711  -0.00031  -0.00109  -0.01053  -0.01363   1.99347
    D1       -0.60631   0.00002  -0.05019  -0.11097  -0.16088  -0.76719
    D2       -2.82014  -0.00041  -0.04224  -0.10250  -0.14455  -2.96469
    D3        1.49418  -0.00004  -0.04610  -0.12140  -0.16705   1.32713
    D4        2.58785  -0.00010  -0.05119  -0.11834  -0.16933   2.41851
    D5        0.37402  -0.00054  -0.04324  -0.10986  -0.15301   0.22102
    D6       -1.59484  -0.00016  -0.04710  -0.12876  -0.17551  -1.77035
    D7        0.07263  -0.00032  -0.02804  -0.00365  -0.03163   0.04099
    D8       -3.12046  -0.00018  -0.02688   0.00386  -0.02309   3.13964
    D9        0.01989   0.00046   0.04095   0.04089   0.08293   0.10282
   D10       -3.07010   0.00035   0.03998   0.03401   0.07492  -2.99518
   D11       -1.02784  -0.00001  -0.00689   0.01557   0.00986  -1.01798
   D12       -3.12226   0.00004  -0.00397   0.01278   0.00998  -3.11228
   D13        1.10674   0.00008  -0.00867   0.00950   0.00198   1.10872
   D14        1.12432   0.00005  -0.01044   0.01210   0.00052   1.12484
   D15       -0.97010   0.00010  -0.00752   0.00931   0.00064  -0.96946
   D16       -3.02429   0.00013  -0.01222   0.00603  -0.00735  -3.03164
   D17       -3.06925  -0.00010  -0.01072   0.01750   0.00676  -3.06249
   D18        1.11952  -0.00005  -0.00780   0.01471   0.00688   1.12640
   D19       -0.93468  -0.00002  -0.01250   0.01142  -0.00111  -0.93579
   D20        1.54838   0.00005   0.01394   0.11461   0.12857   1.67695
   D21       -2.69886   0.00023   0.01188   0.11616   0.12849  -2.57037
   D22       -0.55278   0.00036   0.02243   0.11621   0.13921  -0.41357
   D23       -0.68309   0.00006   0.01968   0.13326   0.15264  -0.53045
   D24        1.35285   0.00024   0.01762   0.13481   0.15256   1.50541
   D25       -2.78426   0.00037   0.02817   0.13485   0.16328  -2.62097
   D26       -2.80260   0.00007   0.01885   0.13623   0.15452  -2.64808
   D27       -0.76666   0.00025   0.01679   0.13778   0.15444  -0.61222
   D28        1.37942   0.00038   0.02735   0.13783   0.16516   1.54459
   D29        0.46865  -0.00012  -0.00375  -0.08225  -0.08679   0.38185
   D30       -1.21864  -0.00012   0.01771  -0.09401  -0.07680  -1.29545
   D31       -2.97120   0.00031   0.02778  -0.07353  -0.04687  -3.01807
   D32        1.70669  -0.00050   0.03698  -0.10670  -0.07012   1.63657
   D33       -1.63358  -0.00003  -0.00074  -0.09008  -0.09066  -1.72423
   D34        2.96232  -0.00003   0.02072  -0.10184  -0.08066   2.88166
   D35        1.20977   0.00039   0.03079  -0.08136  -0.05073   1.15903
   D36       -0.39553  -0.00042   0.03999  -0.11453  -0.07398  -0.46951
   D37        2.58711  -0.00018   0.00309  -0.07350  -0.07089   2.51622
   D38        0.89982  -0.00018   0.02455  -0.08527  -0.06089   0.83893
   D39       -0.85273   0.00025   0.03461  -0.06478  -0.03096  -0.88370
   D40       -2.45803  -0.00056   0.04381  -0.09795  -0.05421  -2.51224
   D41       -0.28234  -0.00019  -0.01993   0.02726   0.00724  -0.27510
   D42        1.41238   0.00021   0.00761   0.03568   0.04311   1.45549
   D43       -2.00186   0.00032  -0.03843   0.02889  -0.01030  -2.01216
   D44       -3.07071   0.00005   0.02002   0.04329   0.06451  -3.00620
   D45       -2.43073   0.00033   0.05059  -0.02475   0.02537  -2.40536
   D46        1.78451   0.00018   0.05054  -0.02713   0.02319   1.80771
   D47       -0.23398   0.00029   0.05147  -0.02353   0.02747  -0.20652
   D48       -0.76461  -0.00015   0.07382  -0.02524   0.04894  -0.71566
   D49       -2.83255  -0.00031   0.07377  -0.02762   0.04677  -2.78578
   D50        1.43213  -0.00020   0.07470  -0.02402   0.05104   1.48318
   D51        2.10388  -0.00001   0.02768  -0.03060  -0.00310   2.10079
   D52        0.03594  -0.00017   0.02763  -0.03297  -0.00527   0.03067
   D53       -1.98256  -0.00006   0.02856  -0.02937  -0.00100  -1.98355
   D54        0.33080   0.00005   0.01169  -0.04427  -0.03287   0.29792
   D55       -1.73715  -0.00010   0.01164  -0.04665  -0.03505  -1.77220
   D56        2.52754   0.00001   0.01258  -0.04305  -0.03077   2.49676
   D57        1.49854   0.00062  -0.01101   0.04051   0.02914   1.52768
   D58        2.70241   0.00015   0.02610   0.01650   0.04135   2.74376
   D59       -1.86257   0.00025   0.00850   0.02752   0.03598  -1.82660
   D60       -0.17698  -0.00021  -0.01021   0.00603  -0.00370  -0.18068
   D61       -0.68136   0.00016   0.00049  -0.06113  -0.06072  -0.74207
   D62       -0.65987   0.00017  -0.00187  -0.06197  -0.06386  -0.72373
   D63       -2.89493   0.00002  -0.00025  -0.05369  -0.05402  -2.94895
   D64        1.40473   0.00013   0.00076  -0.06446  -0.06379   1.34094
   D65        2.50714  -0.00032   0.00318  -0.07817  -0.07490   2.43223
   D66        2.52862  -0.00031   0.00082  -0.07900  -0.07805   2.45057
   D67        0.29356  -0.00045   0.00244  -0.07073  -0.06821   0.22535
   D68       -1.68996  -0.00034   0.00345  -0.08149  -0.07798  -1.76794
   D69       -3.07799  -0.00038   0.00434  -0.02096  -0.01649  -3.09448
   D70        0.01620   0.00010   0.00157  -0.00337  -0.00193   0.01427
   D71       -0.02231   0.00043   0.00687   0.03581   0.04215   0.01984
   D72       -3.11358  -0.00009   0.00978   0.01761   0.02700  -3.08657
   D73       -1.07370  -0.00002   0.00368  -0.00186   0.00180  -1.07190
   D74        1.03263   0.00004   0.00319  -0.00072   0.00245   1.03507
   D75        1.07302  -0.00001   0.00334  -0.00205   0.00131   1.07433
   D76       -3.10385   0.00005   0.00285  -0.00091   0.00197  -3.10188
   D77       -3.10868  -0.00012   0.00343  -0.00432  -0.00089  -3.10957
   D78       -1.00236  -0.00006   0.00294  -0.00317  -0.00023  -1.00259
   D79       -0.40516   0.00018  -0.01170   0.06872   0.05730  -0.34786
   D80        1.60005   0.00006  -0.01362   0.06437   0.05069   1.65074
   D81       -2.65109   0.00021  -0.01356   0.07195   0.05858  -2.59251
   D82       -2.62170   0.00017  -0.01270   0.08010   0.06759  -2.55411
   D83       -0.61649   0.00004  -0.01462   0.07575   0.06098  -0.55551
   D84        1.41555   0.00020  -0.01456   0.08332   0.06887   1.48442
   D85       -3.04662   0.00021  -0.01197   0.08101   0.06923  -2.97739
   D86       -1.04141   0.00008  -0.01390   0.07666   0.06263  -0.97879
   D87        0.99063   0.00024  -0.01383   0.08424   0.07052   1.06115
   D88        1.54069   0.00025  -0.01283   0.08474   0.07210   1.61278
   D89       -2.73729   0.00013  -0.01475   0.08039   0.06549  -2.67180
   D90       -0.70525   0.00028  -0.01469   0.08797   0.07338  -0.63186
         Item               Value     Threshold  Converged?
 Maximum Force            0.001244     0.000450     NO 
 RMS     Force            0.000279     0.000300     YES
 Maximum Displacement     0.568116     0.001800     NO 
 RMS     Displacement     0.129165     0.001200     NO 
 Predicted change in Energy=-5.227207D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 17:55:46 2021, MaxMem=  4294967296 cpu:       106.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.489817   -0.505521    0.925467
      2          6           0       -2.861186   -0.078685   -0.480719
      3          6           0       -4.004877   -0.880500   -1.090168
      4          1           0       -3.766783   -1.939477   -1.122323
      5          1           0       -4.181316   -0.528960   -2.100511
      6          1           0       -4.935072   -0.751493   -0.545097
      7          7           0       -1.633848   -0.123460   -1.286964
      8          1           0       -3.153650    0.965316   -0.385421
      9          1           0       -1.575413   -1.003067   -1.784201
     10          1           0       -1.662625    0.598456   -1.991958
     11          8           0       -3.424362   -0.744902    1.798747
     12          1           0       -4.311632   -0.657178    1.443362
     13          8           0       -1.324382   -0.587916    1.276943
     14         29           0        0.012114    0.055765   -0.073138
     15         17           0       -0.104248    2.433720    0.465548
     16          6           0        2.578256   -0.846400    0.433569
     17          6           0        2.686131   -0.589750   -1.050133
     18          6           0        4.012021    0.029536   -1.466536
     19          1           0        4.155497    0.997661   -0.995435
     20          1           0        4.022015    0.160580   -2.543014
     21          1           0        4.836339   -0.616894   -1.190182
     22          7           0        1.512632    0.208432   -1.440631
     23          1           0        2.585610   -1.570522   -1.511017
     24          1           0        1.740947    1.194865   -1.432748
     25          1           0        1.245713   -0.012800   -2.388467
     26          8           0        3.643177   -1.345378    0.984612
     27          1           0        3.495293   -1.523942    1.920090
     28          8           0        1.550424   -0.632547    1.060025
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.515738   0.000000
     3  C    2.549274   1.523931   0.000000
     4  H    2.807190   2.166636   1.085889   0.000000
     5  H    3.466736   2.137573   1.084206   1.765856   0.000000
     6  H    2.863971   2.181242   1.085821   1.763348   1.742693
     7  N    2.402811   1.469147   2.496721   2.806142   2.704788
     8  H    2.079053   1.088372   2.151346   3.058885   2.496095
     9  H    2.902755   2.051039   2.529624   2.473267   2.667500
    10  H    3.227132   2.044239   2.913191   3.409524   2.761640
    11  O    1.301267   2.440691   2.949782   3.174415   3.977916
    12  H    1.900059   2.478010   2.561786   2.919570   3.548585
    13  O    1.220067   2.389656   3.588018   3.680831   4.424109
    14  Cu   2.751711   2.905177   4.248195   4.400210   4.694358
    15  Cl   3.813345   3.848156   5.349693   5.921178   5.655494
    16  C    5.103286   5.568917   6.757261   6.623831   7.225935
    17  C    5.540806   5.599835   6.697442   6.592956   6.947576
    18  C    6.948515   6.944388   8.077158   8.031519   8.236784
    19  H    7.078815   7.117394   8.374257   8.450172   8.547176
    20  H    7.407969   7.189490   8.223479   8.191092   8.244144
    21  H    7.626332   7.748865   8.845711   8.704455   9.063914
    22  N    4.704014   4.487110   5.634848   5.708508   5.779294
    23  H    5.729802   5.740616   6.639861   6.374959   6.871945
    24  H    5.133405   4.869077   6.118741   6.344726   6.204085
    25  H    5.017880   4.528848   5.477881   5.517275   5.459119
    26  O    6.190515   6.786637   7.938107   7.726554   8.450278
    27  H    6.152073   6.946760   8.107294   7.884586   8.722703
    28  O    4.044476   4.705630   5.962062   5.894353   6.546186
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441347   0.000000
     8  H    2.479191   2.075575   0.000000
     9  H    3.589704   1.012111   2.884779   0.000000
    10  H    3.824223   1.009459   2.222320   1.617296   0.000000
    11  O    2.788529   3.621290   2.787241   4.040146   4.390646
    12  H    2.086035   3.861354   2.705153   4.245432   4.516113
    13  O    4.047675   2.623949   2.919281   3.099350   3.493938
    14  Cu   5.034785   2.052971   3.308605   2.563027   2.604062
    15  Cl   5.873997   3.456898   3.489873   4.363164   3.440359
    16  C    7.577394   4.607027   6.066944   4.711265   5.094690
    17  C    7.639631   4.351521   6.079730   4.344012   4.605491
    18  C    9.028263   5.650796   7.306938   5.690923   5.727246
    19  H    9.268268   5.904103   7.334630   6.121144   5.916331
    20  H    9.222416   5.800615   7.536112   5.767242   5.728048
    21  H    9.793607   6.489697   8.184801   6.450779   6.660064
    22  N    6.579995   3.167666   4.843608   3.334936   3.246281
    23  H    7.626563   4.466320   6.374680   4.208413   4.794087
    24  H    7.010382   3.626083   5.010655   3.994079   3.500388
    25  H    6.491978   3.085033   4.931866   3.050331   2.998213
    26  O    8.733789   5.873682   7.308430   5.917532   6.386704
    27  H    8.817306   6.209238   7.464599   6.301202   6.812695
    28  O    6.682232   3.988373   5.174050   4.242377   4.599310
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959813   0.000000
    13  O    2.169526   2.992683   0.000000
    14  Cu   3.994294   4.637115   2.005808   0.000000
    15  Cl   4.785834   5.311482   3.358179   2.440982   0.000000
    16  C    6.156740   6.966063   4.001085   2.766900   4.237457
    17  C    6.743761   7.429047   4.636755   2.919174   4.384618
    18  C    8.158531   8.844336   6.032008   4.235741   5.143610
    19  H    8.264275   8.965406   6.140589   4.348037   4.726750
    20  H    8.667140   9.274136   6.613341   4.710688   5.589692
    21  H    8.785743   9.519588   6.636417   4.997340   6.037971
    22  N    5.981332   6.556580   4.008494   2.035903   3.346599
    23  H    6.910568   7.558736   4.901660   3.366777   5.213070
    24  H    6.394190   6.952393   4.462843   2.476883   2.922847
    25  H    6.314930   6.781019   4.513466   2.624351   3.994153
    26  O    7.139573   7.997690   5.033473   4.033194   5.347355
    27  H    6.964428   7.869347   4.951672   4.312884   5.543959
    28  O    5.030589   5.874627   2.883323   2.030819   3.534591
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509595   0.000000
    18  C    2.536404   1.521477   0.000000
    19  H    2.816079   2.163771   1.086180   0.000000
    20  H    3.458105   2.139223   1.084471   1.764518   0.000000
    21  H    2.790731   2.154935   1.083394   1.763026   1.760041
    22  N    2.400177   1.471966   2.505917   2.793889   2.741266
    23  H    2.075047   1.088315   2.144018   3.053839   2.474872
    24  H    2.889807   2.055387   2.552824   2.461745   2.739655
    25  H    3.230240   2.049101   2.916198   3.380594   2.786001
    26  O    1.298724   2.372150   2.834530   3.110127   3.854293
    27  H    1.873437   3.217092   3.761587   3.910836   4.799411
    28  O    1.222547   2.396754   3.589057   3.697148   4.440688
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433790   0.000000
    23  H    2.465385   2.078680   0.000000
    24  H    3.594824   1.012541   2.892567   0.000000
    25  H    3.833199   1.009249   2.234220   1.617748   0.000000
    26  O    2.585354   3.582645   2.719798   3.989353   4.347558
    27  H    3.506413   4.269251   3.549956   4.659523   5.089973
    28  O    3.982577   2.638552   2.926032   3.096716   3.516964
                   26         27         28
    26  O    0.000000
    27  H    0.963781   0.000000
    28  O    2.212110   2.305822   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.46D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.551342    0.869410    0.180645
      2          6           0        2.808951   -0.443485   -0.531678
      3          6           0        3.893939   -0.367055   -1.599070
      4          1           0        3.647491    0.372131   -2.355392
      5          1           0        3.989223   -1.337262   -2.073540
      6          1           0        4.866417   -0.123940   -1.181711
      7          7           0        1.519468   -0.914354   -1.055042
      8          1           0        3.114664   -1.130484    0.255167
      9          1           0        1.415097   -0.639459   -2.023498
     10          1           0        1.494872   -1.923446   -1.043366
     11          8           0        3.552760    1.604205    0.568634
     12          1           0        4.408475    1.244181    0.324966
     13          8           0        1.418113    1.237800    0.442645
     14         29           0       -0.020446   -0.097523    0.029458
     15         17           0        0.154283   -1.406214    2.082551
     16          6           0       -2.541994    1.035146   -0.091361
     17          6           0       -2.769406   -0.186342   -0.948758
     18          6           0       -4.121097   -0.846921   -0.721916
     19          1           0       -4.219551   -1.192045    0.303259
     20          1           0       -4.218391   -1.697785   -1.387229
     21          1           0       -4.923988   -0.150747   -0.932754
     22          7           0       -1.626925   -1.089003   -0.732836
     23          1           0       -2.713004    0.177229   -1.972997
     24          1           0       -1.847744   -1.769012   -0.015852
     25          1           0       -1.439878   -1.614830   -1.573730
     26          8           0       -3.561274    1.833495    0.010566
     27          1           0       -3.338395    2.611216    0.534348
     28          8           0       -1.465021    1.270376    0.437237
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8907537      0.2972951      0.2888285
 Leave Link  202 at Wed Jul  7 17:55:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.1982499093 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2205
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     133
 GePol: Fraction of low-weight points (<1% of avg)   =       6.03%
 GePol: Cavity surface area                          =    297.624 Ang**2
 GePol: Cavity volume                                =    306.156 Ang**3
 Leave Link  301 at Wed Jul  7 17:55:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.39D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.53D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 17:55:49 2021, MaxMem=  4294967296 cpu:        35.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 17:55:49 2021, MaxMem=  4294967296 cpu:         3.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.996111   -0.087943    0.002485    0.004715 Ang= -10.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05124297655    
 Leave Link  401 at Wed Jul  7 17:56:27 2021, MaxMem=  4294967296 cpu:       458.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14586075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2203.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.75D-15 for   1522    383.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   2203.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.58D-13 for   2202   1576.
 E= -2747.55064391380    
 DIIS: error= 4.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.55064391380     IErMin= 1 ErrMin= 4.61D-03
 ErrMax= 4.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-01 BMatP= 1.19D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.48D-03 MaxDP=5.14D-01              OVMax= 3.68D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.48D-03    CP:  9.57D-01
 E= -2747.58781548039     Delta-E=       -0.037171566591 Rises=F Damp=F
 DIIS: error= 7.97D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58781548039     IErMin= 2 ErrMin= 7.97D-04
 ErrMax= 7.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-03 BMatP= 1.19D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03
 Coeff-Com: -0.983D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.975D-01 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.70D-04 MaxDP=1.23D-01 DE=-3.72D-02 OVMax= 1.08D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.75D-04    CP:  9.61D-01  1.13D+00
 E= -2747.58922387680     Delta-E=       -0.001408396412 Rises=F Damp=F
 DIIS: error= 2.85D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58922387680     IErMin= 3 ErrMin= 2.85D-04
 ErrMax= 2.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-04 BMatP= 2.66D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
 Coeff-Com: -0.406D-01 0.331D+00 0.709D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.405D-01 0.330D+00 0.710D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.81D-04 MaxDP=8.40D-02 DE=-1.41D-03 OVMax= 3.62D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.02D-04    CP:  9.56D-01  1.12D+00  7.22D-01
 E= -2747.58933325272     Delta-E=       -0.000109375922 Rises=F Damp=F
 DIIS: error= 1.73D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58933325272     IErMin= 4 ErrMin= 1.73D-04
 ErrMax= 1.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-04 BMatP= 5.93D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.73D-03
 Coeff-Com:  0.150D-03-0.693D-01 0.372D+00 0.697D+00
 Coeff-En:   0.000D+00 0.000D+00 0.534D-01 0.947D+00
 Coeff:      0.150D-03-0.692D-01 0.371D+00 0.698D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=4.35D-02 DE=-1.09D-04 OVMax= 1.84D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.96D-05    CP:  9.59D-01  1.12D+00  8.95D-01  7.50D-01
 E= -2747.58938471056     Delta-E=       -0.000051457841 Rises=F Damp=F
 DIIS: error= 7.71D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58938471056     IErMin= 5 ErrMin= 7.71D-05
 ErrMax= 7.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-05 BMatP= 2.21D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-02-0.471D-01 0.126D+00 0.303D+00 0.615D+00
 Coeff:      0.205D-02-0.471D-01 0.126D+00 0.303D+00 0.615D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.26D-05 MaxDP=8.16D-03 DE=-5.15D-05 OVMax= 1.26D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.41D-05    CP:  9.58D-01  1.12D+00  8.98D-01  8.45D-01  7.29D-01
 E= -2747.58939280607     Delta-E=       -0.000008095512 Rises=F Damp=F
 DIIS: error= 7.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58939280607     IErMin= 6 ErrMin= 7.44D-05
 ErrMax= 7.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-06 BMatP= 1.64D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.733D-03-0.303D-03-0.480D-01-0.631D-01 0.237D+00 0.874D+00
 Coeff:      0.733D-03-0.303D-03-0.480D-01-0.631D-01 0.237D+00 0.874D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.05D-05 MaxDP=5.25D-03 DE=-8.10D-06 OVMax= 1.83D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.88D-05    CP:  9.58D-01  1.12D+00  9.20D-01  8.42D-01  1.02D+00
                    CP:  1.27D+00
 E= -2747.58940142096     Delta-E=       -0.000008614881 Rises=F Damp=F
 DIIS: error= 6.78D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58940142096     IErMin= 7 ErrMin= 6.78D-05
 ErrMax= 6.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 6.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.492D-03 0.164D-01-0.577D-01-0.121D+00-0.135D+00 0.228D+00
 Coeff-Com:  0.107D+01
 Coeff:     -0.492D-03 0.164D-01-0.577D-01-0.121D+00-0.135D+00 0.228D+00
 Coeff:      0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.42D-05 MaxDP=3.42D-03 DE=-8.61D-06 OVMax= 2.36D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.18D-05    CP:  9.58D-01  1.12D+00  9.25D-01  8.86D-01  1.18D+00
                    CP:  1.93D+00  1.82D+00
 E= -2747.58941054277     Delta-E=       -0.000009121813 Rises=F Damp=F
 DIIS: error= 5.97D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58941054277     IErMin= 8 ErrMin= 5.97D-05
 ErrMax= 5.97D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-06 BMatP= 3.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-03 0.770D-02 0.849D-02-0.500D-02-0.217D+00-0.538D+00
 Coeff-Com:  0.459D+00 0.128D+01
 Coeff:     -0.748D-03 0.770D-02 0.849D-02-0.500D-02-0.217D+00-0.538D+00
 Coeff:      0.459D+00 0.128D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.32D-05 MaxDP=4.98D-03 DE=-9.12D-06 OVMax= 3.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.58D-01  1.13D+00  9.48D-01  9.06D-01  1.51D+00
                    CP:  2.68D+00  3.00D+00  2.16D+00
 E= -2747.58942198408     Delta-E=       -0.000011441308 Rises=F Damp=F
 DIIS: error= 4.71D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58942198408     IErMin= 9 ErrMin= 4.71D-05
 ErrMax= 4.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 3.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-03-0.274D-01 0.104D+00 0.217D+00 0.188D+00-0.651D+00
 Coeff-Com: -0.184D+01 0.578D+00 0.243D+01
 Coeff:      0.666D-03-0.274D-01 0.104D+00 0.217D+00 0.188D+00-0.651D+00
 Coeff:     -0.184D+01 0.578D+00 0.243D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.35D-02 DE=-1.14D-05 OVMax= 9.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.48D-05    CP:  9.59D-01  1.13D+00  9.96D-01  1.01D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58944074592     Delta-E=       -0.000018761848 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58944074592     IErMin=10 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 2.05D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-03-0.148D-01 0.404D-01 0.939D-01 0.174D+00-0.710D-01
 Coeff-Com: -0.944D+00-0.271D+00 0.103D+01 0.967D+00
 Coeff:      0.560D-03-0.148D-01 0.404D-01 0.939D-01 0.174D+00-0.710D-01
 Coeff:     -0.944D+00-0.271D+00 0.103D+01 0.967D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.71D-05 MaxDP=5.68D-03 DE=-1.88D-05 OVMax= 4.12D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.28D-05    CP:  9.59D-01  1.13D+00  1.01D+00  1.04D+00  2.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2747.58944355209     Delta-E=       -0.000002806162 Rises=F Damp=F
 DIIS: error= 7.60D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58944355209     IErMin=11 ErrMin= 7.60D-06
 ErrMax= 7.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 4.94D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.441D-04 0.108D-02-0.930D-02-0.167D-01 0.218D-01 0.107D+00
 Coeff-Com:  0.106D+00-0.225D+00-0.186D+00 0.294D+00 0.907D+00
 Coeff:      0.441D-04 0.108D-02-0.930D-02-0.167D-01 0.218D-01 0.107D+00
 Coeff:      0.106D+00-0.225D+00-0.186D+00 0.294D+00 0.907D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=1.29D-03 DE=-2.81D-06 OVMax= 1.06D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.70D-06    CP:  9.59D-01  1.13D+00  1.02D+00  1.06D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.34D+00
 E= -2747.58944381514     Delta-E=       -0.000000263058 Rises=F Damp=F
 DIIS: error= 5.44D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58944381514     IErMin=12 ErrMin= 5.44D-06
 ErrMax= 5.44D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 1.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-04 0.209D-02-0.667D-02-0.156D-01-0.135D-01 0.176D-01
 Coeff-Com:  0.149D+00-0.210D-01-0.153D+00-0.751D-01 0.189D+00 0.928D+00
 Coeff:     -0.642D-04 0.209D-02-0.667D-02-0.156D-01-0.135D-01 0.176D-01
 Coeff:      0.149D+00-0.210D-01-0.153D+00-0.751D-01 0.189D+00 0.928D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.05D-06 MaxDP=5.83D-04 DE=-2.63D-07 OVMax= 2.77D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  9.59D-01  1.13D+00  1.01D+00  1.06D+00  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.46D+00  1.56D+00
 E= -2747.58944388806     Delta-E=       -0.000000072921 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58944388806     IErMin=13 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-08 BMatP= 4.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-04-0.360D-03 0.345D-02 0.537D-02-0.406D-02-0.467D-01
 Coeff-Com: -0.292D-01 0.708D-01 0.749D-01-0.116D+00-0.324D+00 0.168D+00
 Coeff-Com:  0.120D+01
 Coeff:     -0.173D-04-0.360D-03 0.345D-02 0.537D-02-0.406D-02-0.467D-01
 Coeff:     -0.292D-01 0.708D-01 0.749D-01-0.116D+00-0.324D+00 0.168D+00
 Coeff:      0.120D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=5.55D-04 DE=-7.29D-08 OVMax= 1.90D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.59D-01  1.13D+00  1.01D+00  1.06D+00  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.54D+00  2.10D+00  2.33D+00
 E= -2747.58944395972     Delta-E=       -0.000000071660 Rises=F Damp=F
 DIIS: error= 3.87D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58944395972     IErMin=14 ErrMin= 3.87D-06
 ErrMax= 3.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 2.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.454D-04-0.146D-02 0.443D-02 0.110D-01 0.935D-02-0.492D-02
 Coeff-Com: -0.108D+00 0.155D-01 0.101D+00 0.607D-01-0.133D+00-0.841D+00
 Coeff-Com: -0.812D-01 0.197D+01
 Coeff:      0.454D-04-0.146D-02 0.443D-02 0.110D-01 0.935D-02-0.492D-02
 Coeff:     -0.108D+00 0.155D-01 0.101D+00 0.607D-01-0.133D+00-0.841D+00
 Coeff:     -0.812D-01 0.197D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.75D-06 MaxDP=8.00D-04 DE=-7.17D-08 OVMax= 3.59D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.40D-06    CP:  9.59D-01  1.13D+00  1.01D+00  1.06D+00  2.74D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.67D+00  2.85D+00  3.00D+00  3.00D+00
 E= -2747.58944405995     Delta-E=       -0.000000100223 Rises=F Damp=F
 DIIS: error= 2.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58944405995     IErMin=15 ErrMin= 2.49D-06
 ErrMax= 2.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 1.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-04-0.256D-03-0.110D-02 0.677D-03 0.317D-02 0.406D-01
 Coeff-Com: -0.298D-01-0.326D-01-0.230D-01 0.112D+00 0.170D+00-0.672D+00
 Coeff-Com: -0.101D+01 0.126D+01 0.118D+01
 Coeff:      0.278D-04-0.256D-03-0.110D-02 0.677D-03 0.317D-02 0.406D-01
 Coeff:     -0.298D-01-0.326D-01-0.230D-01 0.112D+00 0.170D+00-0.672D+00
 Coeff:     -0.101D+01 0.126D+01 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.34D-06 MaxDP=8.34D-04 DE=-1.00D-07 OVMax= 3.82D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.18D-06    CP:  9.59D-01  1.13D+00  1.01D+00  1.06D+00  2.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
 E= -2747.58944411801     Delta-E=       -0.000000058060 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58944411801     IErMin=16 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-04 0.755D-03-0.313D-02-0.566D-02-0.615D-02 0.244D-01
 Coeff-Com:  0.430D-01-0.134D-01-0.717D-01 0.128D-01 0.140D+00 0.103D+00
 Coeff-Com: -0.418D+00-0.388D+00 0.579D+00 0.100D+01
 Coeff:     -0.153D-04 0.755D-03-0.313D-02-0.566D-02-0.615D-02 0.244D-01
 Coeff:      0.430D-01-0.134D-01-0.717D-01 0.128D-01 0.140D+00 0.103D+00
 Coeff:     -0.418D+00-0.388D+00 0.579D+00 0.100D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.32D-06 MaxDP=4.58D-04 DE=-5.81D-08 OVMax= 2.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  9.59D-01  1.13D+00  1.00D+00  1.06D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.51D+00
 E= -2747.58944412965     Delta-E=       -0.000000011644 Rises=F Damp=F
 DIIS: error= 2.81D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58944412965     IErMin=17 ErrMin= 2.81D-07
 ErrMax= 2.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 3.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-05 0.436D-04 0.447D-04-0.119D-03-0.764D-03-0.412D-02
 Coeff-Com:  0.271D-02 0.540D-02 0.615D-03-0.131D-01-0.154D-01 0.115D+00
 Coeff-Com:  0.144D+00-0.223D+00-0.178D+00 0.208D-01 0.115D+01
 Coeff:     -0.357D-05 0.436D-04 0.447D-04-0.119D-03-0.764D-03-0.412D-02
 Coeff:      0.271D-02 0.540D-02 0.615D-03-0.131D-01-0.154D-01 0.115D+00
 Coeff:      0.144D+00-0.223D+00-0.178D+00 0.208D-01 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=1.85D-04 DE=-1.16D-08 OVMax= 3.98D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.50D-07    CP:  9.59D-01  1.13D+00  1.00D+00  1.06D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.48D+00
 E= -2747.58944413012     Delta-E=       -0.000000000467 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58944413012     IErMin=18 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 3.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-05-0.115D-03 0.513D-03 0.946D-03 0.617D-03-0.418D-02
 Coeff-Com: -0.739D-02 0.452D-02 0.108D-01-0.452D-02-0.264D-01 0.960D-02
 Coeff-Com:  0.105D+00 0.160D-01-0.143D+00-0.172D+00 0.263D+00 0.946D+00
 Coeff:      0.176D-05-0.115D-03 0.513D-03 0.946D-03 0.617D-03-0.418D-02
 Coeff:     -0.739D-02 0.452D-02 0.108D-01-0.452D-02-0.264D-01 0.960D-02
 Coeff:      0.105D+00 0.160D-01-0.143D+00-0.172D+00 0.263D+00 0.946D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.59D-07 MaxDP=7.33D-05 DE=-4.67D-10 OVMax= 7.10D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  9.59D-01  1.13D+00  1.00D+00  1.06D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.61D+00  1.30D+00
 E= -2747.58944413031     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 6.43D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58944413031     IErMin=19 ErrMin= 6.43D-08
 ErrMax= 6.43D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 7.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-05-0.425D-04 0.131D-03 0.308D-03 0.271D-03 0.579D-05
 Coeff-Com: -0.304D-02 0.363D-03 0.268D-02 0.199D-02-0.370D-02-0.280D-01
 Coeff-Com: -0.954D-02 0.610D-01 0.937D-02-0.442D-01-0.205D+00 0.222D+00
 Coeff-Com:  0.996D+00
 Coeff:      0.131D-05-0.425D-04 0.131D-03 0.308D-03 0.271D-03 0.579D-05
 Coeff:     -0.304D-02 0.363D-03 0.268D-02 0.199D-02-0.370D-02-0.280D-01
 Coeff:     -0.954D-02 0.610D-01 0.937D-02-0.442D-01-0.205D+00 0.222D+00
 Coeff:      0.996D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-07 MaxDP=1.80D-05 DE=-1.96D-10 OVMax= 2.28D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  9.59D-01  1.13D+00  1.00D+00  1.06D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.62D+00  1.65D+00  1.35D+00  1.43D+00
 E= -2747.58944413030     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.18D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58944413031     IErMin=20 ErrMin= 3.18D-08
 ErrMax= 3.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-12 BMatP= 1.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.337D-07 0.111D-04-0.578D-04-0.104D-03-0.106D-04 0.592D-03
 Coeff-Com:  0.803D-03-0.898D-03-0.108D-02 0.114D-02 0.364D-02-0.945D-02
 Coeff-Com: -0.215D-01 0.127D-01 0.296D-01 0.219D-01-0.102D+00-0.129D+00
 Coeff-Com:  0.239D+00 0.955D+00
 Coeff:     -0.337D-07 0.111D-04-0.578D-04-0.104D-03-0.106D-04 0.592D-03
 Coeff:      0.803D-03-0.898D-03-0.108D-02 0.114D-02 0.364D-02-0.945D-02
 Coeff:     -0.215D-01 0.127D-01 0.296D-01 0.219D-01-0.102D+00-0.129D+00
 Coeff:      0.239D+00 0.955D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=6.01D-06 DE= 1.55D-11 OVMax= 1.26D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58944413048     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58944413048     IErMin=20 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 4.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.821D-05-0.327D-04-0.823D-04 0.245D-04-0.571D-04 0.911D-03
 Coeff-Com: -0.523D-03-0.500D-03-0.323D-03 0.164D-02 0.711D-02 0.211D-03
 Coeff-Com: -0.172D-01 0.557D-03 0.165D-01 0.537D-01-0.862D-01-0.311D+00
 Coeff-Com:  0.157D+00 0.118D+01
 Coeff:      0.821D-05-0.327D-04-0.823D-04 0.245D-04-0.571D-04 0.911D-03
 Coeff:     -0.523D-03-0.500D-03-0.323D-03 0.164D-02 0.711D-02 0.211D-03
 Coeff:     -0.172D-01 0.557D-03 0.165D-01 0.537D-01-0.862D-01-0.311D+00
 Coeff:      0.157D+00 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.37D-08 MaxDP=8.01D-06 DE=-1.83D-10 OVMax= 9.38D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.77D-08    CP:  1.00D+00
 E= -2747.58944413051     Delta-E=       -0.000000000029 Rises=F Damp=F
 DIIS: error= 2.15D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58944413051     IErMin=20 ErrMin= 2.15D-08
 ErrMax= 2.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-13 BMatP= 1.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.275D-05 0.342D-06-0.599D-05-0.115D-03 0.555D-04 0.957D-04
 Coeff-Com:  0.509D-04-0.317D-03-0.433D-03 0.378D-02 0.514D-02-0.636D-02
 Coeff-Com: -0.711D-02-0.236D-02 0.324D-01 0.164D-01-0.113D+00-0.196D+00
 Coeff-Com:  0.189D+00 0.108D+01
 Coeff:      0.275D-05 0.342D-06-0.599D-05-0.115D-03 0.555D-04 0.957D-04
 Coeff:      0.509D-04-0.317D-03-0.433D-03 0.378D-02 0.514D-02-0.636D-02
 Coeff:     -0.711D-02-0.236D-02 0.324D-01 0.164D-01-0.113D+00-0.196D+00
 Coeff:      0.189D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.97D-06 DE=-2.91D-11 OVMax= 8.12D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.40D-08    CP:  1.00D+00  1.14D+00
 E= -2747.58944413042     Delta-E=        0.000000000089 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58944413051     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-13 BMatP= 4.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.475D-05-0.259D-04 0.461D-04-0.892D-04 0.111D-03-0.253D-04
 Coeff-Com:  0.231D-04-0.248D-03-0.114D-02 0.171D-03 0.314D-02-0.436D-03
 Coeff-Com: -0.373D-02-0.106D-01 0.212D-01 0.639D-01-0.564D-01-0.275D+00
 Coeff-Com:  0.129D+00 0.113D+01
 Coeff:      0.475D-05-0.259D-04 0.461D-04-0.892D-04 0.111D-03-0.253D-04
 Coeff:      0.231D-04-0.248D-03-0.114D-02 0.171D-03 0.314D-02-0.436D-03
 Coeff:     -0.373D-02-0.106D-01 0.212D-01 0.639D-01-0.564D-01-0.275D+00
 Coeff:      0.129D+00 0.113D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=1.63D-06 DE= 8.91D-11 OVMax= 7.26D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.18D-09    CP:  1.00D+00  1.12D+00  1.50D+00
 E= -2747.58944413030     Delta-E=        0.000000000119 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58944413051     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 2.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.700D-05 0.427D-04-0.161D-04-0.217D-04-0.182D-04 0.132D-03
 Coeff-Com:  0.130D-03-0.228D-02-0.248D-02 0.399D-02 0.365D-02 0.451D-03
 Coeff-Com: -0.199D-01-0.577D-02 0.777D-01 0.112D+00-0.167D+00-0.664D+00
 Coeff-Com:  0.235D+00 0.143D+01
 Coeff:     -0.700D-05 0.427D-04-0.161D-04-0.217D-04-0.182D-04 0.132D-03
 Coeff:      0.130D-03-0.228D-02-0.248D-02 0.399D-02 0.365D-02 0.451D-03
 Coeff:     -0.199D-01-0.577D-02 0.777D-01 0.112D+00-0.167D+00-0.664D+00
 Coeff:      0.235D+00 0.143D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.25D-06 DE= 1.19D-10 OVMax= 1.02D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.13D-09    CP:  1.00D+00  1.08D+00  1.99D+00  2.21D+00
 E= -2747.58944413039     Delta-E=       -0.000000000092 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58944413051     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 1.80D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.815D-05 0.319D-04-0.436D-04-0.403D-04 0.106D-03 0.319D-03
 Coeff-Com: -0.899D-03-0.218D-02 0.774D-03 0.294D-02 0.311D-02-0.478D-02
 Coeff-Com: -0.123D-01 0.255D-03 0.649D-01 0.802D-01-0.253D+00-0.697D+00
 Coeff-Com:  0.262D+00 0.156D+01
 Coeff:      0.815D-05 0.319D-04-0.436D-04-0.403D-04 0.106D-03 0.319D-03
 Coeff:     -0.899D-03-0.218D-02 0.774D-03 0.294D-02 0.311D-02-0.478D-02
 Coeff:     -0.123D-01 0.255D-03 0.649D-01 0.802D-01-0.253D+00-0.697D+00
 Coeff:      0.262D+00 0.156D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=1.05D-06 DE=-9.19D-11 OVMax= 1.26D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.52D-09    CP:  1.00D+00  1.09D+00  2.60D+00  3.00D+00  2.51D+00
 E= -2747.58944413035     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 5.95D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58944413051     IErMin=20 ErrMin= 5.95D-09
 ErrMax= 5.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-14 BMatP= 9.94D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.820D-04-0.631D-04-0.530D-04-0.452D-04 0.121D-03 0.131D-02
 Coeff-Com:  0.881D-03-0.255D-02-0.138D-02 0.843D-03 0.101D-01-0.379D-02
 Coeff-Com: -0.501D-01-0.294D-01 0.155D+00 0.274D+00-0.455D+00-0.705D+00
 Coeff-Com:  0.505D+00 0.130D+01
 Coeff:      0.820D-04-0.631D-04-0.530D-04-0.452D-04 0.121D-03 0.131D-02
 Coeff:      0.881D-03-0.255D-02-0.138D-02 0.843D-03 0.101D-01-0.379D-02
 Coeff:     -0.501D-01-0.294D-01 0.155D+00 0.274D+00-0.455D+00-0.705D+00
 Coeff:      0.505D+00 0.130D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=2.10D-06 DE= 4.09D-11 OVMax= 1.03D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.65D-09    CP:  1.00D+00  1.17D+00  2.79D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00
 E= -2747.58944413041     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 1.70D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.58944413051     IErMin=20 ErrMin= 1.70D-09
 ErrMax= 1.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-15 BMatP= 4.24D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-05 0.610D-05-0.286D-04-0.221D-04 0.785D-03 0.873D-03
 Coeff-Com: -0.133D-02-0.131D-02-0.267D-03 0.608D-02 0.151D-02-0.236D-01
 Coeff-Com: -0.330D-01 0.463D-01 0.203D+00 0.415D-02-0.411D+00-0.185D+00
 Coeff-Com:  0.525D+00 0.868D+00
 Coeff:     -0.706D-05 0.610D-05-0.286D-04-0.221D-04 0.785D-03 0.873D-03
 Coeff:     -0.133D-02-0.131D-02-0.267D-03 0.608D-02 0.151D-02-0.236D-01
 Coeff:     -0.330D-01 0.463D-01 0.203D+00 0.415D-02-0.411D+00-0.185D+00
 Coeff:      0.525D+00 0.868D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.27D-09 MaxDP=2.59D-07 DE=-5.91D-11 OVMax= 3.19D-07

 Error on total polarization charges =  0.01494
 SCF Done:  E(UBHandHLYP) =  -2747.58944413     A.U. after   27 cycles
            NFock= 27  Conv=0.33D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175888334D+03 PE=-9.635537542834D+03 EE= 2.584573960461D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 18:03:04 2021, MaxMem=  4294967296 cpu:      4942.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13923089D+03


 **** Warning!!: The largest beta MO coefficient is  0.13929013D+03

 Leave Link  801 at Wed Jul  7 18:03:04 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 18:03:08 2021, MaxMem=  4294967296 cpu:        49.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 18:03:08 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 18:09:26 2021, MaxMem=  4294967296 cpu:      4561.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.99D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.32D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 7.15D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-03 3.59D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-05 7.07D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 3.94D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.47D-09 3.74D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.83D-11 2.84D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D-13 2.07D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.59D-15 5.44D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.13D-15 2.57D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.20 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 18:34:34 2021, MaxMem=  4294967296 cpu:     18972.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Wed Jul  7 18:34:53 2021, MaxMem=  4294967296 cpu:       240.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 18:34:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 18:39:17 2021, MaxMem=  4294967296 cpu:      3320.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.82531637D-01-1.07625779D-01-5.66521387D+00
 Polarizability= 1.82511168D+02-1.26729126D+00 1.45036379D+02
                 2.19043590D+00 4.36378586D+00 1.41065728D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000122849    0.001009237    0.000088745
      2        6          -0.000532586   -0.000285402    0.000252803
      3        6          -0.000061732   -0.000226802    0.000143140
      4        1          -0.000140789   -0.000004514   -0.000260998
      5        1           0.000054755   -0.000103783   -0.000015571
      6        1           0.000233036    0.000351435   -0.000033702
      7        7           0.000695433   -0.000453976   -0.000679049
      8        1           0.000086498    0.000103887   -0.000454562
      9        1          -0.000237837    0.000122207    0.000020956
     10        1           0.000109830    0.000125892    0.000049467
     11        8           0.000171096   -0.000383680   -0.000193063
     12        1          -0.000309521   -0.000348377    0.000685517
     13        8          -0.000104073   -0.000505805    0.000421974
     14       29          -0.000719714    0.001185517   -0.000053692
     15       17           0.000060798   -0.000036560    0.000106653
     16        6          -0.000004524    0.000248781    0.000166346
     17        6           0.000011625    0.000038655   -0.000119408
     18        6           0.000017513    0.000022022    0.000115257
     19        1           0.000055606    0.000018483    0.000000553
     20        1          -0.000009741   -0.000061071   -0.000029451
     21        1           0.000019413    0.000002942    0.000003387
     22        7          -0.000006153   -0.000128268    0.000184559
     23        1           0.000179623   -0.000060397    0.000124017
     24        1          -0.000019712   -0.000049171   -0.000252303
     25        1          -0.000011216   -0.000236815    0.000018617
     26        8          -0.000130185    0.000113772    0.000045141
     27        1           0.000043196    0.000010779    0.000080361
     28        8           0.000426510   -0.000468988   -0.000415696
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001185517 RMS     0.000300030
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 18:39:17 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001478760 RMS     0.000233489
 Search for a local minimum.
 Step number  15 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23349D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.55D-04 DEPred=-5.23D-04 R= 2.96D-01
 Trust test= 2.96D-01 RLast= 7.46D-01 DXMaxT set to 7.50D-01
 ITU=  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---   -0.00200   0.00054   0.00115   0.00150   0.00200
     Eigenvalues ---    0.00279   0.00313   0.00370   0.00748   0.00968
     Eigenvalues ---    0.01200   0.01243   0.01657   0.01862   0.01967
     Eigenvalues ---    0.02242   0.02775   0.02804   0.02945   0.03391
     Eigenvalues ---    0.03605   0.03950   0.03993   0.04256   0.04431
     Eigenvalues ---    0.04712   0.04760   0.04814   0.04941   0.04975
     Eigenvalues ---    0.05105   0.05431   0.05795   0.06308   0.06802
     Eigenvalues ---    0.07939   0.08030   0.08431   0.09165   0.10173
     Eigenvalues ---    0.11216   0.12858   0.13122   0.13620   0.13995
     Eigenvalues ---    0.15866   0.16026   0.16548   0.17234   0.17727
     Eigenvalues ---    0.19811   0.21302   0.23840   0.25173   0.29344
     Eigenvalues ---    0.30094   0.30682   0.31530   0.33130   0.33731
     Eigenvalues ---    0.33931   0.35868   0.35977   0.36125   0.36342
     Eigenvalues ---    0.36358   0.37057   0.37410   0.46784   0.47031
     Eigenvalues ---    0.48105   0.48142   0.51075   0.51570   0.55186
     Eigenvalues ---    0.55952   0.80523   0.82654
 Eigenvalue     1 is  -2.00D-03 should be greater than     0.000000 Eigenvector:
                          D4        D6        D1        D3        D5
   1                   -0.24054  -0.23806  -0.22422  -0.22174  -0.21428
                          D2        D25       A27       D28       D47
   1                   -0.19796   0.18921  -0.18728   0.18584   0.16326
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-2.00160855D-03 EMin=-1.99553186D-03
 I=     1 Eig=   -2.00D-03 Dot1= -6.47D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  6.47D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -2.48D-05.
 Quintic linear search produced a step of -0.50362.
 Iteration  1 RMS(Cart)=  0.19271351 RMS(Int)=  0.01145842
 Iteration  2 RMS(Cart)=  0.02315273 RMS(Int)=  0.00132667
 Iteration  3 RMS(Cart)=  0.00026643 RMS(Int)=  0.00131912
 Iteration  4 RMS(Cart)=  0.00000018 RMS(Int)=  0.00131912
 ITry= 1 IFail=0 DXMaxC= 9.25D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86433   0.00073   0.00370   0.00380   0.00919   2.87352
    R2        2.45904   0.00057  -0.00037  -0.00100  -0.00137   2.45767
    R3        2.30559  -0.00003   0.00140   0.00012   0.00280   2.30839
    R4        2.87981  -0.00004  -0.00309  -0.00335  -0.00644   2.87337
    R5        2.77629   0.00065   0.00223   0.00191   0.00472   2.78100
    R6        2.05673   0.00005   0.00093   0.00117   0.00210   2.05882
    R7        2.05203  -0.00004  -0.00008   0.00016   0.00008   2.05211
    R8        2.04885  -0.00002   0.00001  -0.00034  -0.00033   2.04852
    R9        2.05190  -0.00017  -0.00002   0.00118   0.00116   2.05307
   R10        1.91261  -0.00015   0.00011   0.00034   0.00045   1.91307
   R11        1.90760   0.00006   0.00032   0.00008   0.00040   1.90800
   R12        3.87955   0.00007  -0.01085  -0.02698  -0.03965   3.83990
   R13        1.81378   0.00000  -0.00012  -0.00079  -0.00091   1.81287
   R14        3.79043   0.00020   0.01021   0.00936   0.01893   3.80936
   R15        4.61279  -0.00002   0.00106   0.02238   0.02344   4.63622
   R16        3.84730   0.00018   0.00975   0.01545   0.02621   3.87351
   R17        3.83769   0.00021  -0.00648  -0.02976  -0.03525   3.80245
   R18        2.85272  -0.00004  -0.00292  -0.00016  -0.00463   2.84809
   R19        2.45423  -0.00005  -0.00066  -0.00175  -0.00242   2.45182
   R20        2.31028  -0.00032  -0.00102   0.00129  -0.00040   2.30988
   R21        2.87517   0.00006  -0.00169  -0.00120  -0.00290   2.87228
   R22        4.04255  -0.00003  -0.00119  -0.00026  -0.00143   4.04112
   R23        2.78161   0.00029  -0.00130   0.00055  -0.00137   2.78024
   R24        2.05662  -0.00001   0.00072   0.00067   0.00139   2.05800
   R25        2.05258   0.00002   0.00003  -0.00027  -0.00023   2.05235
   R26        2.04935   0.00004   0.00050  -0.00017   0.00029   2.04965
   R27        2.04732   0.00002   0.00005   0.00022   0.00027   2.04758
   R28        1.91342  -0.00005   0.00019  -0.00042  -0.00023   1.91319
   R29        1.90720   0.00003   0.00007   0.00017   0.00024   1.90744
   R30        1.82128   0.00006   0.00009   0.00051   0.00060   1.82188
    A1        2.09259   0.00132   0.00556   0.00552   0.01223   2.10483
    A2        2.11801  -0.00016  -0.00540  -0.00634  -0.01401   2.10400
    A3        2.07176  -0.00114  -0.00034   0.00046   0.00119   2.07295
    A4        1.98966   0.00023   0.01022   0.01422   0.02574   2.01540
    A5        1.87115  -0.00016  -0.00479  -0.00679  -0.01376   1.85739
    A6        1.82836   0.00015  -0.00743  -0.00966  -0.01724   1.81112
    A7        1.97301   0.00003   0.00359   0.00844   0.01263   1.98564
    A8        1.91564  -0.00019   0.00195  -0.00246  -0.00080   1.91483
    A9        1.87735  -0.00007  -0.00541  -0.00615  -0.01129   1.86606
   A10        1.93949   0.00048   0.00282   0.00776   0.01057   1.95006
   A11        1.90097  -0.00004   0.00065   0.00054   0.00117   1.90214
   A12        1.96022  -0.00050  -0.00301  -0.00413  -0.00715   1.95307
   A13        1.90106  -0.00022  -0.00170  -0.00222  -0.00394   1.89711
   A14        1.89501   0.00015   0.00315   0.00285   0.00600   1.90101
   A15        1.86487   0.00011  -0.00212  -0.00533  -0.00747   1.85741
   A16        1.92232  -0.00016   0.00030   0.00354   0.00597   1.92829
   A17        1.91522   0.00009   0.00047  -0.00043   0.00140   1.91662
   A18        1.92054   0.00003  -0.01613  -0.01429  -0.03662   1.88392
   A19        1.85465   0.00002  -0.00034   0.00082  -0.00045   1.85421
   A20        1.89659   0.00021   0.01241   0.02875   0.04267   1.93926
   A21        1.95341  -0.00018   0.00393  -0.01723  -0.01140   1.94201
   A22        1.98079   0.00148   0.00256  -0.00432  -0.00177   1.97902
   A23        2.00524   0.00022  -0.00899  -0.00762  -0.02289   1.98235
   A24        1.40578   0.00003   0.00225   0.00544   0.01107   1.41685
   A25        1.74905   0.00011  -0.01767  -0.07586  -0.09269   1.65635
   A26        1.77248   0.00004  -0.00245   0.00933   0.00454   1.77702
   A27        2.70840  -0.00007   0.02955   0.11237   0.14134   2.84974
   A28        1.70351   0.00009   0.00206   0.03648   0.03885   1.74235
   A29        2.88500  -0.00037  -0.01969  -0.05912  -0.07830   2.80670
   A30        1.59118  -0.00006   0.00526  -0.01033   0.00575   1.59693
   A31        1.68134   0.00024   0.01891   0.02388   0.04288   1.72422
   A32        1.81641  -0.00003  -0.01154  -0.03987  -0.05053   1.76588
   A33        1.41205  -0.00017  -0.00589  -0.00139  -0.00942   1.40263
   A34        2.00837   0.00011   0.00354   0.00688   0.01096   2.01933
   A35        2.13408  -0.00003  -0.00461  -0.00503  -0.01070   2.12338
   A36        2.14024  -0.00008   0.00081  -0.00187  -0.00051   2.13974
   A37        1.98282   0.00002   0.00534   0.00082   0.00648   1.98930
   A38        2.48185   0.00005   0.00561   0.00070   0.00661   2.48846
   A39        1.87126  -0.00006  -0.00438  -0.00503  -0.01023   1.86103
   A40        1.83010  -0.00007  -0.00434  -0.00200  -0.00621   1.82389
   A41        1.98387   0.00002   0.00230   0.00314   0.00589   1.98976
   A42        1.90858  -0.00004   0.00119   0.00118   0.00222   1.91080
   A43        1.69362   0.00002   0.00250   0.00399   0.00702   1.70064
   A44        1.64911  -0.00002   0.00073   0.00197   0.00256   1.65167
   A45        1.87831   0.00013  -0.00100   0.00149   0.00052   1.87883
   A46        1.93821   0.00008  -0.00034  -0.00015  -0.00049   1.93772
   A47        1.92878   0.00001  -0.00014  -0.00064  -0.00080   1.92797
   A48        1.89822   0.00001   0.00093   0.00034   0.00127   1.89949
   A49        1.89724  -0.00004  -0.00001  -0.00021  -0.00022   1.89702
   A50        1.89472   0.00002  -0.00037   0.00002  -0.00038   1.89434
   A51        1.94844   0.00005  -0.00240  -0.00905  -0.01052   1.93792
   A52        1.80700   0.00003   0.00505   0.01049   0.01526   1.82226
   A53        2.00364  -0.00002   0.00227  -0.00284  -0.00089   2.00276
   A54        1.92457  -0.00009  -0.00241  -0.00270  -0.00513   1.91944
   A55        1.91891   0.00002  -0.00063   0.00431   0.00319   1.92210
   A56        1.85511   0.00000  -0.00179   0.00042  -0.00120   1.85391
   A57        1.93607   0.00010   0.00015  -0.00046  -0.00031   1.93575
   A58        1.99347   0.00025   0.00687   0.00894   0.01743   2.01091
    D1       -0.76719   0.00035   0.08102   0.13453   0.21597  -0.55122
    D2       -2.96469   0.00027   0.07280   0.11877   0.19185  -2.77284
    D3        1.32713   0.00034   0.08413   0.13305   0.21768   1.54481
    D4        2.41851   0.00009   0.08528   0.14432   0.22965   2.64817
    D5        0.22102   0.00001   0.07706   0.12857   0.20554   0.42655
    D6       -1.77035   0.00008   0.08839   0.14284   0.23137  -1.53898
    D7        0.04099   0.00000   0.01593   0.07134   0.08718   0.12818
    D8        3.13964   0.00028   0.01163   0.06163   0.07334  -3.07020
    D9        0.10282   0.00004  -0.04176  -0.09638  -0.13635  -0.03354
   D10       -2.99518  -0.00028  -0.03773  -0.08683  -0.12320  -3.11837
   D11       -1.01798   0.00004  -0.00496   0.02618   0.02164  -0.99634
   D12       -3.11228   0.00003  -0.00503   0.02378   0.01918  -3.09310
   D13        1.10872   0.00022  -0.00100   0.03255   0.03196   1.14068
   D14        1.12484   0.00003  -0.00026   0.03506   0.03433   1.15917
   D15       -0.96946   0.00003  -0.00032   0.03266   0.03187  -0.93759
   D16       -3.03164   0.00022   0.00370   0.04142   0.04465  -2.98699
   D17       -3.06249  -0.00016  -0.00341   0.03110   0.02774  -3.03475
   D18        1.12640  -0.00017  -0.00347   0.02870   0.02528   1.15168
   D19       -0.93579   0.00002   0.00056   0.03746   0.03806  -0.89773
   D20        1.67695   0.00010  -0.06475  -0.06560  -0.13028   1.54667
   D21       -2.57037   0.00008  -0.06471  -0.06279  -0.12648  -2.69685
   D22       -0.41357  -0.00007  -0.07011  -0.09439  -0.16337  -0.57694
   D23       -0.53045  -0.00009  -0.07687  -0.08474  -0.16208  -0.69253
   D24        1.50541  -0.00012  -0.07683  -0.08192  -0.15828   1.34713
   D25       -2.62097  -0.00027  -0.08223  -0.11353  -0.19517  -2.81614
   D26       -2.64808   0.00017  -0.07782  -0.08271  -0.16114  -2.80921
   D27       -0.61222   0.00015  -0.07778  -0.07990  -0.15733  -0.76955
   D28        1.54459  -0.00001  -0.08318  -0.11150  -0.19422   1.35037
   D29        0.38185   0.00009   0.04371   0.04550   0.08882   0.47067
   D30       -1.29545   0.00001   0.03868  -0.00409   0.03455  -1.26090
   D31       -3.01807  -0.00028   0.02361  -0.01320   0.01083  -3.00724
   D32        1.63657   0.00005   0.03531  -0.06723  -0.03362   1.60295
   D33       -1.72423   0.00014   0.04566   0.03192   0.07810  -1.64613
   D34        2.88166   0.00006   0.04062  -0.01767   0.02383   2.90548
   D35        1.15903  -0.00023   0.02555  -0.02679   0.00011   1.15914
   D36       -0.46951   0.00010   0.03726  -0.08082  -0.04434  -0.51385
   D37        2.51622   0.00009   0.03570   0.02304   0.05853   2.57476
   D38        0.83893   0.00001   0.03067  -0.02655   0.00426   0.84319
   D39       -0.88370  -0.00028   0.01559  -0.03567  -0.01946  -0.90316
   D40       -2.51224   0.00006   0.02730  -0.08970  -0.06391  -2.57615
   D41       -0.27510  -0.00011  -0.00365   0.02477   0.02041  -0.25468
   D42        1.45549  -0.00002  -0.02171  -0.05735  -0.07846   1.37703
   D43       -2.01216  -0.00020   0.00519  -0.00528   0.00104  -2.01111
   D44       -3.00620  -0.00005  -0.03249  -0.09710  -0.12644  -3.13264
   D45       -2.40536  -0.00007  -0.01278  -0.09378  -0.10584  -2.51121
   D46        1.80771  -0.00001  -0.01168  -0.09227  -0.10341   1.70430
   D47       -0.20652  -0.00002  -0.01383  -0.09796  -0.11115  -0.31767
   D48       -0.71566  -0.00005  -0.02465  -0.07511  -0.09993  -0.81559
   D49       -2.78578   0.00001  -0.02356  -0.07360  -0.09749  -2.88327
   D50        1.48318   0.00000  -0.02571  -0.07929  -0.10523   1.37794
   D51        2.10079  -0.00024   0.00156  -0.02245  -0.02059   2.08020
   D52        0.03067  -0.00018   0.00265  -0.02093  -0.01816   0.01251
   D53       -1.98355  -0.00019   0.00050  -0.02662  -0.02590  -2.00945
   D54        0.29792  -0.00016   0.01656   0.02146   0.03790   0.33582
   D55       -1.77220  -0.00010   0.01765   0.02297   0.04033  -1.73186
   D56        2.49676  -0.00011   0.01550   0.01728   0.03259   2.52936
   D57        1.52768  -0.00009  -0.01468   0.03316   0.02027   1.54795
   D58        2.74376  -0.00011  -0.02083  -0.06451  -0.08743   2.65633
   D59       -1.82660  -0.00004  -0.01812  -0.03175  -0.04925  -1.87584
   D60       -0.18068   0.00018   0.00186  -0.00158   0.00042  -0.18026
   D61       -0.74207   0.00001   0.03058   0.03933   0.06993  -0.67214
   D62       -0.72373   0.00002   0.03216   0.03868   0.07067  -0.65306
   D63       -2.94895   0.00001   0.02721   0.03854   0.06562  -2.88333
   D64        1.34094  -0.00008   0.03213   0.03993   0.07214   1.41308
   D65        2.43223   0.00009   0.03772   0.03974   0.07740   2.50963
   D66        2.45057   0.00011   0.03931   0.03908   0.07814   2.52871
   D67        0.22535   0.00009   0.03435   0.03895   0.07309   0.29844
   D68       -1.76794   0.00000   0.03927   0.04034   0.07961  -1.68833
   D69       -3.09448   0.00005   0.00830  -0.00574   0.00254  -3.09194
   D70        0.01427  -0.00004   0.00097  -0.00621  -0.00521   0.00906
   D71        0.01984  -0.00022  -0.02123  -0.02076  -0.04202  -0.02218
   D72       -3.08657  -0.00013  -0.01360  -0.02048  -0.03422  -3.12079
   D73       -1.07190  -0.00001  -0.00090   0.00161   0.00096  -1.07094
   D74        1.03507   0.00000  -0.00123   0.00081  -0.00018   1.03490
   D75        1.07433  -0.00005  -0.00066  -0.00201  -0.00293   1.07140
   D76       -3.10188  -0.00004  -0.00099  -0.00282  -0.00407  -3.10595
   D77       -3.10957   0.00009   0.00045   0.00282   0.00327  -3.10629
   D78       -1.00259   0.00010   0.00012   0.00202   0.00213  -1.00046
   D79       -0.34786   0.00007  -0.02886  -0.03339  -0.06222  -0.41008
   D80        1.65074   0.00009  -0.02553  -0.02747  -0.05279   1.59795
   D81       -2.59251   0.00005  -0.02950  -0.02599  -0.05541  -2.64791
   D82       -2.55411   0.00007  -0.03404  -0.03280  -0.06688  -2.62099
   D83       -0.55551   0.00008  -0.03071  -0.02688  -0.05745  -0.61297
   D84        1.48442   0.00005  -0.03468  -0.02539  -0.06006   1.42436
   D85       -2.97739   0.00003  -0.03487  -0.03368  -0.06868  -3.04607
   D86       -0.97879   0.00004  -0.03154  -0.02776  -0.05926  -1.03804
   D87        1.06115   0.00000  -0.03551  -0.02627  -0.06187   0.99928
   D88        1.61278   0.00002  -0.03631  -0.03735  -0.07385   1.53893
   D89       -2.67180   0.00004  -0.03298  -0.03144  -0.06443  -2.73623
   D90       -0.63186   0.00000  -0.03696  -0.02995  -0.06704  -0.69890
         Item               Value     Threshold  Converged?
 Maximum Force            0.001479     0.000450     NO 
 RMS     Force            0.000233     0.000300     YES
 Maximum Displacement     0.925139     0.001800     NO 
 RMS     Displacement     0.197850     0.001200     NO 
 Predicted change in Energy=-1.160494D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 18:39:24 2021, MaxMem=  4294967296 cpu:        85.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.459938   -0.735990    0.889407
      2          6           0       -2.828401   -0.076462   -0.430246
      3          6           0       -4.095690   -0.596748   -1.089994
      4          1           0       -4.046222   -1.666898   -1.267694
      5          1           0       -4.231173   -0.092632   -2.040066
      6          1           0       -4.979916   -0.378512   -0.497659
      7          7           0       -1.634862   -0.164180   -1.286694
      8          1           0       -2.954649    0.973667   -0.168974
      9          1           0       -1.636919   -1.031094   -1.809485
     10          1           0       -1.649277    0.578169   -1.970902
     11          8           0       -3.384928   -1.180164    1.688476
     12          1           0       -4.265004   -1.146741    1.308129
     13          8           0       -1.293328   -0.803869    1.245204
     14         29           0        0.003695   -0.033822   -0.092072
     15         17           0       -0.273713    2.356856    0.384156
     16          6           0        2.623494   -0.685947    0.499571
     17          6           0        2.715850   -0.621010   -1.003341
     18          6           0        4.022175   -0.038279   -1.517319
     19          1           0        4.152093    0.985418   -1.178670
     20          1           0        4.016622   -0.050254   -2.601864
     21          1           0        4.862446   -0.628007   -1.170602
     22          7           0        1.517343    0.094497   -1.468291
     23          1           0        2.628144   -1.657157   -1.326967
     24          1           0        1.711419    1.085717   -1.537612
     25          1           0        1.269884   -0.210086   -2.398255
     26          8           0        3.717573   -1.010175    1.117012
     27          1           0        3.570190   -1.074161    2.067627
     28          8           0        1.570054   -0.487195    1.086824
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520601   0.000000
     3  C    2.571595   1.520522   0.000000
     4  H    2.834779   2.171150   1.085930   0.000000
     5  H    3.483245   2.135310   1.084032   1.763258   0.000000
     6  H    2.898626   2.173660   1.086436   1.767675   1.738207
     7  N    2.396483   1.471643   2.506289   2.841334   2.704352
     8  H    2.070709   1.089483   2.148594   3.061258   2.503496
     9  H    2.836982   2.057487   2.598438   2.550005   2.768398
    10  H    3.250470   2.047559   2.853308   3.358597   2.668509
    11  O    1.300542   2.452930   2.926679   3.068087   3.975032
    12  H    1.897974   2.496251   2.466202   2.636909   3.510370
    13  O    1.221547   2.385939   3.653667   3.825951   4.464279
    14  Cu   2.743324   2.852533   4.256488   4.522261   4.661785
    15  Cl   3.821067   3.620872   5.050188   5.757692   5.247697
    16  C    5.098603   5.564099   6.905224   6.969261   7.334046
    17  C    5.512213   5.600330   6.812135   6.847582   7.043799
    18  C    6.949598   6.936395   8.148265   8.234909   8.270064
    19  H    7.138567   7.100354   8.398633   8.617138   8.496077
    20  H    7.389522   7.181291   8.270067   8.330846   8.267014
    21  H    7.607404   7.746060   8.958553   8.969564   9.150764
    22  N    4.697575   4.471270   5.668075   5.839178   5.779911
    23  H    5.625783   5.751225   6.811062   6.674636   7.071525
    24  H    5.158416   4.815277   6.062472   6.387501   6.079092
    25  H    4.999687   4.548280   5.536284   5.626851   5.513956
    26  O    6.187780   6.790847   8.129507   8.148289   8.601836
    27  H    6.153454   6.940947   8.304469   8.335792   8.871178
    28  O    4.042488   4.670825   6.070519   6.203064   6.602072
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.443531   0.000000
     8  H    2.457261   2.070225   0.000000
     9  H    3.649983   1.012351   2.906330   0.000000
    10  H    3.765480   1.009669   2.259948   1.617385   0.000000
    11  O    2.822379   3.598137   2.876499   3.913245   4.415345
    12  H    2.088575   3.823111   2.897411   4.079181   4.535348
    13  O    4.099931   2.633696   2.814164   3.082339   3.518532
    14  Cu   5.011955   2.031990   3.126139   2.575980   2.576209
    15  Cl   5.514361   3.316638   3.067015   4.260117   3.256102
    16  C    7.674688   4.647212   5.858068   4.858188   5.094880
    17  C    7.716174   4.383797   5.949262   4.445744   4.629097
    18  C    9.066041   5.663135   7.177614   5.752946   5.722858
    19  H    9.258384   5.901024   7.178120   6.162540   5.869359
    20  H    9.245168   5.803612   7.454260   5.792446   5.735454
    21  H    9.868495   6.514876   8.042114   6.543118   6.670673
    22  N    6.586368   3.168010   4.739186   3.366413   3.242536
    23  H    7.759205   4.517059   6.279312   4.337689   4.869052
    24  H    6.928163   3.580893   4.863941   3.970664   3.426314
    25  H    6.534572   3.110502   4.921143   3.077370   3.053764
    26  O    8.868623   5.928074   7.078696   6.102082   6.392271
    27  H    8.953711   6.258761   7.195103   6.492137   6.803143
    28  O    6.739771   4.001176   4.917732   4.355354   4.566047
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959330   0.000000
    13  O    2.170916   2.992052   0.000000
    14  Cu   3.995900   4.628275   2.015824   0.000000
    15  Cl   4.887885   5.390669   3.430919   2.453384   0.000000
    16  C    6.144826   6.951079   3.988906   2.763812   4.203069
    17  C    6.691638   7.372354   4.600316   2.920785   4.441883
    18  C    8.151453   8.825484   6.039225   4.263746   5.273228
    19  H    8.349668   9.032042   6.223289   4.407806   4.889890
    20  H    8.629406   9.223646   6.600261   4.733171   5.754778
    21  H    8.746335   9.472250   6.615179   5.012359   6.140587
    22  N    5.968434   6.533354   4.008739   2.049775   3.428952
    23  H    6.743697   7.397279   4.766772   3.323840   5.240326
    24  H    6.443184   6.985681   4.510334   2.501855   3.041338
    25  H    6.269744   6.726781   4.494155   2.636814   4.088238
    26  O    7.127481   7.986031   5.016784   4.025921   5.272983
    27  H    6.966251   7.872252   4.939964   4.297265   5.420475
    28  O    5.039250   5.876383   2.885191   2.012168   3.461481
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507147   0.000000
    18  C    2.538430   1.519945   0.000000
    19  H    2.818966   2.161977   1.086056   0.000000
    20  H    3.458874   2.138468   1.084626   1.765347   0.000000
    21  H    2.793875   2.153113   1.083535   1.762897   1.760037
    22  N    2.388545   1.471240   2.508827   2.796342   2.748151
    23  H    2.068698   1.089049   2.144836   3.054114   2.476968
    24  H    2.849700   2.051156   2.569702   2.468964   2.781550
    25  H    3.233590   2.050723   2.894939   3.350186   2.758908
    26  O    1.297446   2.377140   2.824370   3.072680   3.852392
    27  H    1.872363   3.219641   3.758880   3.888306   4.801233
    28  O    1.222335   2.387371   3.604993   3.737376   4.447812
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.435163   0.000000
    23  H    2.464894   2.078976   0.000000
    24  H    3.605622   1.012417   2.899674   0.000000
    25  H    3.819462   1.009376   2.255337   1.617023   0.000000
    26  O    2.586497   3.570029   2.752903   3.932486   4.357572
    27  H    3.514983   4.252371   3.570799   4.595416   5.097268
    28  O    3.994451   2.621022   2.883531   3.062956   3.508941
                   26         27         28
    26  O    0.000000
    27  H    0.964098   0.000000
    28  O    2.210488   2.303703   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.87D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.508994    0.986920   -0.041306
      2          6           0        2.779916   -0.480477   -0.333835
      3          6           0        4.006233   -0.761531   -1.187734
      4          1           0        3.957933   -0.246508   -2.142544
      5          1           0        4.071439   -1.827959   -1.371049
      6          1           0        4.925547   -0.480084   -0.681778
      7          7           0        1.532679   -1.031473   -0.887493
      8          1           0        2.910676   -0.921902    0.653595
      9          1           0        1.510128   -0.916217   -1.893009
     10          1           0        1.492073   -2.025692   -0.716287
     11          8           0        3.490911    1.833146    0.064283
     12          1           0        4.342969    1.458799   -0.168470
     13          8           0        1.369839    1.380250    0.158179
     14         29           0       -0.023364   -0.067447   -0.005242
     15         17           0        0.256371   -1.165480    2.170802
     16          6           0       -2.589376    0.956620   -0.079577
     17          6           0       -2.783292   -0.265145   -0.940494
     18          6           0       -4.128179   -0.947408   -0.750687
     19          1           0       -4.247468   -1.296030    0.270954
     20          1           0       -4.195369   -1.797576   -1.420845
     21          1           0       -4.936032   -0.262879   -0.980559
     22          7           0       -1.627511   -1.141528   -0.694181
     23          1           0       -2.704957    0.105500   -1.961530
     24          1           0       -1.837828   -1.788882    0.055278
     25          1           0       -1.439420   -1.705799   -1.509693
     26          8           0       -3.635476    1.708626    0.073807
     27          1           0       -3.423784    2.489984    0.597401
     28          8           0       -1.501348    1.235666    0.402534
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9169830      0.2978692      0.2855370
 Leave Link  202 at Wed Jul  7 18:39:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.3018710031 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2188
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.59D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    295.259 Ang**2
 GePol: Cavity volume                                =    305.175 Ang**3
 Leave Link  301 at Wed Jul  7 18:39:25 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.29D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.97D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 18:39:28 2021, MaxMem=  4294967296 cpu:        39.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 18:39:28 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998033    0.062355   -0.001235   -0.006335 Ang=   7.19 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05127874842    
 Leave Link  401 at Wed Jul  7 18:40:01 2021, MaxMem=  4294967296 cpu:       394.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14362032.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    497.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.56D-15 for   1630    460.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for    163.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.14D-13 for   1603   1581.
 E= -2747.49939610267    
 DIIS: error= 7.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49939610267     IErMin= 1 ErrMin= 7.61D-03
 ErrMax= 7.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-01 BMatP= 2.81D-01
 IDIUse=3 WtCom= 9.24D-01 WtEn= 7.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.05D-03 MaxDP=9.09D-01              OVMax= 5.23D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.51D-03    CP:  1.07D+00
 E= -2747.58481642268     Delta-E=       -0.085420320004 Rises=F Damp=F
 DIIS: error= 1.26D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58481642268     IErMin= 2 ErrMin= 1.26D-03
 ErrMax= 1.26D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-03 BMatP= 2.81D-01
 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.26D-02
 Coeff-Com: -0.906D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.895D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=1.29D-03 MaxDP=1.27D-01 DE=-8.54D-02 OVMax= 1.87D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.38D-04    CP:  1.08D+00  1.12D+00
 E= -2747.58809295355     Delta-E=       -0.003276530873 Rises=F Damp=F
 DIIS: error= 6.46D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58809295355     IErMin= 3 ErrMin= 6.46D-04
 ErrMax= 6.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-03 BMatP= 6.87D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03
 Coeff-Com: -0.504D-01 0.442D+00 0.609D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.501D-01 0.439D+00 0.611D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.63D-04 MaxDP=4.12D-02 DE=-3.28D-03 OVMax= 7.46D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.85D-04    CP:  1.08D+00  1.15D+00  9.36D-01
 E= -2747.58861407245     Delta-E=       -0.000521118902 Rises=F Damp=F
 DIIS: error= 2.97D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58861407245     IErMin= 4 ErrMin= 2.97D-04
 ErrMax= 2.97D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-04 BMatP= 2.80D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03
 Coeff-Com: -0.522D-03-0.684D-01 0.278D+00 0.791D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.521D-03-0.682D-01 0.277D+00 0.791D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.22D-04 MaxDP=2.74D-02 DE=-5.21D-04 OVMax= 4.15D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  1.08D+00  1.14D+00  9.85D-01  7.11D-01
 E= -2747.58876185874     Delta-E=       -0.000147786291 Rises=F Damp=F
 DIIS: error= 1.31D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58876185874     IErMin= 5 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-05 BMatP= 5.32D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.255D-02-0.544D-01 0.900D-01 0.340D+00 0.622D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.255D-02-0.543D-01 0.899D-01 0.339D+00 0.622D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.30D-04 MaxDP=2.30D-02 DE=-1.48D-04 OVMax= 2.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.51D-05    CP:  1.08D+00  1.14D+00  1.02D+00  7.90D-01  8.71D-01
 E= -2747.58879147568     Delta-E=       -0.000029616936 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58879147568     IErMin= 6 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-05 BMatP= 5.34D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
 Coeff-Com:  0.636D-03 0.287D-02-0.417D-01-0.101D+00 0.173D+00 0.966D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.635D-03 0.287D-02-0.416D-01-0.101D+00 0.173D+00 0.966D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.65D-05 MaxDP=1.04D-02 DE=-2.96D-05 OVMax= 4.26D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.90D-05    CP:  1.08D+00  1.14D+00  1.03D+00  7.62D-01  1.24D+00
                    CP:  1.35D+00
 E= -2747.58882471656     Delta-E=       -0.000033240876 Rises=F Damp=F
 DIIS: error= 1.07D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58882471656     IErMin= 7 ErrMin= 1.07D-04
 ErrMax= 1.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 2.04D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.07D-03
 Coeff-Com: -0.645D-03 0.213D-01-0.507D-01-0.165D+00-0.164D+00 0.410D+00
 Coeff-Com:  0.949D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.644D-03 0.213D-01-0.507D-01-0.165D+00-0.164D+00 0.410D+00
 Coeff:      0.949D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.83D-05 MaxDP=5.78D-03 DE=-3.32D-05 OVMax= 4.77D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.06D-05    CP:  1.08D+00  1.14D+00  1.04D+00  7.91D-01  1.46D+00
                    CP:  2.04D+00  1.56D+00
 E= -2747.58885698064     Delta-E=       -0.000032264082 Rises=F Damp=F
 DIIS: error= 9.76D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58885698064     IErMin= 8 ErrMin= 9.76D-05
 ErrMax= 9.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-05 BMatP= 1.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.821D-03 0.755D-02 0.119D-01 0.115D-01-0.203D+00-0.624D+00
 Coeff-Com:  0.338D+00 0.146D+01
 Coeff:     -0.821D-03 0.755D-02 0.119D-01 0.115D-01-0.203D+00-0.624D+00
 Coeff:      0.338D+00 0.146D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=1.03D-02 DE=-3.23D-05 OVMax= 8.41D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  1.08D+00  1.14D+00  1.05D+00  8.02D-01  1.94D+00
                    CP:  2.99D+00  3.00D+00  2.05D+00
 E= -2747.58890415877     Delta-E=       -0.000047178138 Rises=F Damp=F
 DIIS: error= 7.56D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58890415877     IErMin= 9 ErrMin= 7.56D-05
 ErrMax= 7.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-06 BMatP= 1.10D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-03-0.311D-01 0.936D-01 0.282D+00 0.149D+00-0.114D+01
 Coeff-Com: -0.129D+01 0.939D+00 0.199D+01
 Coeff:      0.525D-03-0.311D-01 0.936D-01 0.282D+00 0.149D+00-0.114D+01
 Coeff:     -0.129D+01 0.939D+00 0.199D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.52D-04 MaxDP=2.27D-02 DE=-4.72D-05 OVMax= 1.83D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.97D-04    CP:  1.08D+00  1.14D+00  1.07D+00  8.80D-01  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58896883441     Delta-E=       -0.000064675632 Rises=F Damp=F
 DIIS: error= 3.12D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58896883441     IErMin=10 ErrMin= 3.12D-05
 ErrMax= 3.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-06 BMatP= 7.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-03-0.174D-01 0.345D-01 0.115D+00 0.168D+00-0.197D+00
 Coeff-Com: -0.733D+00-0.284D+00 0.883D+00 0.103D+01
 Coeff:      0.633D-03-0.174D-01 0.345D-01 0.115D+00 0.168D+00-0.197D+00
 Coeff:     -0.733D+00-0.284D+00 0.883D+00 0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.32D-04 MaxDP=1.19D-02 DE=-6.47D-05 OVMax= 9.46D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.76D-05    CP:  1.08D+00  1.13D+00  1.09D+00  9.18D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
 E= -2747.58898069054     Delta-E=       -0.000011856137 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58898069054     IErMin=11 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 1.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.250D-04 0.144D-02-0.691D-02-0.206D-01 0.689D-02 0.116D+00
 Coeff-Com:  0.709D-01-0.169D+00-0.143D+00 0.150D+00 0.995D+00
 Coeff:      0.250D-04 0.144D-02-0.691D-02-0.206D-01 0.689D-02 0.116D+00
 Coeff:      0.709D-01-0.169D+00-0.143D+00 0.150D+00 0.995D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.22D-05 MaxDP=3.38D-03 DE=-1.19D-05 OVMax= 1.64D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.05D-05    CP:  1.08D+00  1.13D+00  1.09D+00  9.07D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.29D+00
 E= -2747.58898125406     Delta-E=       -0.000000563520 Rises=F Damp=F
 DIIS: error= 4.87D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58898125406     IErMin=12 ErrMin= 4.87D-06
 ErrMax= 4.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 2.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.634D-04 0.184D-02-0.331D-02-0.132D-01-0.110D-01-0.115D-02
 Coeff-Com:  0.117D+00-0.207D-01-0.733D-01-0.144D+00 0.175D+00 0.973D+00
 Coeff:     -0.634D-04 0.184D-02-0.331D-02-0.132D-01-0.110D-01-0.115D-02
 Coeff:      0.117D+00-0.207D-01-0.733D-01-0.144D+00 0.175D+00 0.973D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=1.71D-03 DE=-5.64D-07 OVMax= 6.84D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.17D-06    CP:  1.08D+00  1.13D+00  1.08D+00  8.96D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.44D+00  1.46D+00
 E= -2747.58898133416     Delta-E=       -0.000000080100 Rises=F Damp=F
 DIIS: error= 2.02D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58898133416     IErMin=13 ErrMin= 2.02D-06
 ErrMax= 2.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 7.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.145D-04 0.316D-04 0.880D-03 0.121D-02 0.163D-03-0.325D-01
 Coeff-Com:  0.261D-01 0.315D-02 0.246D-01-0.695D-01-0.799D-01 0.456D+00
 Coeff-Com:  0.670D+00
 Coeff:     -0.145D-04 0.316D-04 0.880D-03 0.121D-02 0.163D-03-0.325D-01
 Coeff:      0.261D-01 0.315D-02 0.246D-01-0.695D-01-0.799D-01 0.456D+00
 Coeff:      0.670D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=6.46D-04 DE=-8.01D-08 OVMax= 1.27D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.08D+00  1.13D+00  1.08D+00  8.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.46D+00  1.54D+00  1.10D+00
 E= -2747.58898134366     Delta-E=       -0.000000009497 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58898134366     IErMin=14 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-09 BMatP= 2.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.705D-05-0.337D-03 0.893D-03 0.282D-02 0.231D-02-0.113D-01
 Coeff-Com: -0.107D-01 0.282D-02 0.217D-01 0.140D-02-0.503D-01-0.854D-02
 Coeff-Com:  0.210D+00 0.839D+00
 Coeff:      0.705D-05-0.337D-03 0.893D-03 0.282D-02 0.231D-02-0.113D-01
 Coeff:     -0.107D-01 0.282D-02 0.217D-01 0.140D-02-0.503D-01-0.854D-02
 Coeff:      0.210D+00 0.839D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=2.24D-06 MaxDP=4.72D-04 DE=-9.50D-09 OVMax= 3.00D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.50D-07    CP:  1.08D+00  1.13D+00  1.08D+00  8.94D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.47D+00  1.58D+00  1.12D+00  1.66D+00
 E= -2747.58898134731     Delta-E=       -0.000000003651 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58898134731     IErMin=15 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 3.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.394D-05-0.594D-04-0.223D-04 0.222D-03 0.307D-03 0.438D-02
 Coeff-Com: -0.651D-02 0.264D-03-0.898D-03 0.137D-01 0.134D-02-0.116D+00
 Coeff-Com: -0.106D+00 0.229D+00 0.981D+00
 Coeff:      0.394D-05-0.594D-04-0.223D-04 0.222D-03 0.307D-03 0.438D-02
 Coeff:     -0.651D-02 0.264D-03-0.898D-03 0.137D-01 0.134D-02-0.116D+00
 Coeff:     -0.106D+00 0.229D+00 0.981D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.41D-06 MaxDP=2.54D-04 DE=-3.65D-09 OVMax= 3.43D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.99D-07    CP:  1.08D+00  1.13D+00  1.08D+00  8.93D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.48D+00  1.63D+00  1.15D+00  2.00D+00  1.31D+00
 E= -2747.58898135038     Delta-E=       -0.000000003072 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58898135038     IErMin=16 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-09 BMatP= 1.79D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-05 0.221D-03-0.569D-03-0.184D-02-0.131D-02 0.705D-02
 Coeff-Com:  0.764D-02-0.282D-02-0.131D-01-0.717D-03 0.306D-01-0.123D-01
 Coeff-Com: -0.136D+00-0.444D+00 0.168D+00 0.140D+01
 Coeff:     -0.506D-05 0.221D-03-0.569D-03-0.184D-02-0.131D-02 0.705D-02
 Coeff:      0.764D-02-0.282D-02-0.131D-01-0.717D-03 0.306D-01-0.123D-01
 Coeff:     -0.136D+00-0.444D+00 0.168D+00 0.140D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.84D-04 DE=-3.07D-09 OVMax= 5.31D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  1.08D+00  1.13D+00  1.08D+00  8.92D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.48D+00  1.66D+00  1.21D+00  2.24D+00  1.46D+00
                    CP:  2.20D+00
 E= -2747.58898135397     Delta-E=       -0.000000003584 Rises=F Damp=F
 DIIS: error= 8.33D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58898135397     IErMin=17 ErrMin= 8.33D-07
 ErrMax= 8.33D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.256D-05 0.632D-04-0.928D-04-0.386D-03-0.353D-03-0.147D-02
 Coeff-Com:  0.445D-02-0.131D-02-0.115D-02-0.928D-02 0.101D-01 0.105D+00
 Coeff-Com:  0.792D-01-0.258D+00-0.849D+00 0.907D-01 0.183D+01
 Coeff:     -0.256D-05 0.632D-04-0.928D-04-0.386D-03-0.353D-03-0.147D-02
 Coeff:      0.445D-02-0.131D-02-0.115D-02-0.928D-02 0.101D-01 0.105D+00
 Coeff:      0.792D-01-0.258D+00-0.849D+00 0.907D-01 0.183D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.80D-04 DE=-3.58D-09 OVMax= 8.15D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.71D-07    CP:  1.08D+00  1.13D+00  1.08D+00  8.92D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.48D+00  1.65D+00  1.16D+00  2.57D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.58898135745     Delta-E=       -0.000000003485 Rises=F Damp=F
 DIIS: error= 4.62D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58898135745     IErMin=18 ErrMin= 4.62D-07
 ErrMax= 4.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 6.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.883D-06-0.634D-04 0.166D-03 0.669D-03-0.184D-03-0.138D-02
 Coeff-Com: -0.480D-02 0.460D-02 0.311D-02-0.138D-02-0.172D-01 0.146D-01
 Coeff-Com:  0.711D-01 0.222D+00-0.884D-01-0.752D+00-0.419D-02 0.155D+01
 Coeff:      0.883D-06-0.634D-04 0.166D-03 0.669D-03-0.184D-03-0.138D-02
 Coeff:     -0.480D-02 0.460D-02 0.311D-02-0.138D-02-0.172D-01 0.146D-01
 Coeff:      0.711D-01 0.222D+00-0.884D-01-0.752D+00-0.419D-02 0.155D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.42D-04 DE=-3.49D-09 OVMax= 6.17D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.66D-07    CP:  1.08D+00  1.13D+00  1.08D+00  8.92D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.49D+00  1.64D+00  1.09D+00  2.59D+00  1.36D+00
                    CP:  3.00D+00  3.00D+00  2.18D+00
 E= -2747.58898135877     Delta-E=       -0.000000001312 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58898135877     IErMin=19 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-05-0.515D-04 0.120D-03 0.438D-03 0.113D-03-0.336D-03
 Coeff-Com: -0.357D-02 0.232D-02 0.206D-02 0.272D-02-0.109D-01-0.292D-01
 Coeff-Com: -0.320D-02 0.150D+00 0.236D+00-0.272D+00-0.560D+00 0.471D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.118D-05-0.515D-04 0.120D-03 0.438D-03 0.113D-03-0.336D-03
 Coeff:     -0.357D-02 0.232D-02 0.206D-02 0.272D-02-0.109D-01-0.292D-01
 Coeff:     -0.320D-02 0.150D+00 0.236D+00-0.272D+00-0.560D+00 0.471D+00
 Coeff:      0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.49D-07 MaxDP=4.77D-05 DE=-1.31D-09 OVMax= 2.49D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.50D-08    CP:  1.08D+00  1.13D+00  1.08D+00  8.92D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.49D+00  1.63D+00  1.08D+00  2.59D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00  1.41D+00
 E= -2747.58898135879     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 5.49D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58898135879     IErMin=20 ErrMin= 5.49D-08
 ErrMax= 5.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 5.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.191D-06-0.149D-05 0.245D-05-0.164D-04 0.102D-03 0.101D-04
 Coeff-Com:  0.198D-03-0.543D-03 0.166D-03 0.761D-03 0.827D-03-0.838D-02
 Coeff-Com: -0.130D-01-0.107D-01 0.547D-01 0.749D-01-0.906D-01-0.177D+00
 Coeff-Com:  0.183D+00 0.986D+00
 Coeff:      0.191D-06-0.149D-05 0.245D-05-0.164D-04 0.102D-03 0.101D-04
 Coeff:      0.198D-03-0.543D-03 0.166D-03 0.761D-03 0.827D-03-0.838D-02
 Coeff:     -0.130D-01-0.107D-01 0.547D-01 0.749D-01-0.906D-01-0.177D+00
 Coeff:      0.183D+00 0.986D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.63D-05 DE=-2.18D-11 OVMax= 4.95D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58898135868     Delta-E=        0.000000000104 Rises=F Damp=F
 DIIS: error= 3.50D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58898135879     IErMin=20 ErrMin= 3.50D-08
 ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-12 BMatP= 1.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-04-0.334D-04-0.123D-03 0.112D-04 0.102D-03 0.109D-02
 Coeff-Com: -0.880D-03-0.515D-03-0.565D-03 0.344D-02 0.559D-02-0.265D-02
 Coeff-Com: -0.435D-01-0.478D-01 0.960D-01 0.125D+00-0.179D+00-0.236D+00
 Coeff-Com:  0.287D+00 0.993D+00
 Coeff:      0.121D-04-0.334D-04-0.123D-03 0.112D-04 0.102D-03 0.109D-02
 Coeff:     -0.880D-03-0.515D-03-0.565D-03 0.344D-02 0.559D-02-0.265D-02
 Coeff:     -0.435D-01-0.478D-01 0.960D-01 0.125D+00-0.179D+00-0.236D+00
 Coeff:      0.287D+00 0.993D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.58D-08 MaxDP=1.05D-05 DE= 1.04D-10 OVMax= 1.65D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.74D-08    CP:  1.00D+00
 E= -2747.58898135880     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 1.85D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58898135880     IErMin=20 ErrMin= 1.85D-08
 ErrMax= 1.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-13 BMatP= 3.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05 0.432D-05-0.953D-05-0.443D-04 0.830D-05 0.118D-04
 Coeff-Com:  0.203D-04-0.277D-03 0.147D-03 0.400D-02 0.493D-02-0.198D-02
 Coeff-Com: -0.284D-01-0.135D-01 0.534D-01 0.340D-01-0.107D+00-0.285D+00
 Coeff-Com:  0.201D+00 0.114D+01
 Coeff:     -0.118D-05 0.432D-05-0.953D-05-0.443D-04 0.830D-05 0.118D-04
 Coeff:      0.203D-04-0.277D-03 0.147D-03 0.400D-02 0.493D-02-0.198D-02
 Coeff:     -0.284D-01-0.135D-01 0.534D-01 0.340D-01-0.107D+00-0.285D+00
 Coeff:      0.201D+00 0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.92D-08 MaxDP=6.78D-06 DE=-1.19D-10 OVMax= 7.70D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.52D+00
 E= -2747.58898135867     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 7.63D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58898135880     IErMin=20 ErrMin= 7.63D-09
 ErrMax= 7.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-13 BMatP= 9.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.358D-05-0.206D-04 0.314D-04-0.115D-03 0.165D-03-0.132D-04
 Coeff-Com:  0.391D-04-0.602D-03-0.941D-03 0.359D-03 0.741D-02 0.839D-02
 Coeff-Com: -0.166D-01-0.217D-01 0.322D-01 0.412D-01-0.609D-01-0.187D+00
 Coeff-Com:  0.424D-01 0.116D+01
 Coeff:      0.358D-05-0.206D-04 0.314D-04-0.115D-03 0.165D-03-0.132D-04
 Coeff:      0.391D-04-0.602D-03-0.941D-03 0.359D-03 0.741D-02 0.839D-02
 Coeff:     -0.166D-01-0.217D-01 0.322D-01 0.412D-01-0.609D-01-0.187D+00
 Coeff:      0.424D-01 0.116D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.70D-08 MaxDP=6.13D-06 DE= 1.29D-10 OVMax= 3.67D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.55D+00  9.56D-01
 E= -2747.58898135874     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 6.26D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58898135880     IErMin=20 ErrMin= 6.26D-09
 ErrMax= 6.26D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-14 BMatP= 1.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-05 0.162D-04-0.188D-04 0.842D-05-0.341D-05 0.801D-04
 Coeff-Com: -0.106D-03-0.108D-02-0.910D-03 0.241D-02 0.782D-02-0.185D-02
 Coeff-Com: -0.161D-01 0.187D-02 0.296D-01 0.423D-01-0.736D-01-0.219D+00
 Coeff-Com:  0.217D+00 0.101D+01
 Coeff:      0.152D-05 0.162D-04-0.188D-04 0.842D-05-0.341D-05 0.801D-04
 Coeff:     -0.106D-03-0.108D-02-0.910D-03 0.241D-02 0.782D-02-0.185D-02
 Coeff:     -0.161D-01 0.187D-02 0.296D-01 0.423D-01-0.736D-01-0.219D+00
 Coeff:      0.217D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.20D-09 MaxDP=1.55D-06 DE=-6.82D-11 OVMax= 2.86D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.67D-09    CP:  1.00D+00  1.45D+00  9.12D-01  1.12D+00
 E= -2747.58898135878     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 5.42D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58898135880     IErMin=20 ErrMin= 5.42D-09
 ErrMax= 5.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-14 BMatP= 7.59D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-04 0.357D-04-0.313D-04 0.485D-05-0.111D-04 0.144D-03
 Coeff-Com:  0.170D-03-0.397D-04-0.125D-02-0.160D-02 0.247D-02 0.407D-02
 Coeff-Com: -0.479D-02-0.878D-02 0.119D-01 0.427D-01-0.151D-01-0.285D+00
 Coeff-Com:  0.368D-01 0.122D+01
 Coeff:     -0.176D-04 0.357D-04-0.313D-04 0.485D-05-0.111D-04 0.144D-03
 Coeff:      0.170D-03-0.397D-04-0.125D-02-0.160D-02 0.247D-02 0.407D-02
 Coeff:     -0.479D-02-0.878D-02 0.119D-01 0.427D-01-0.151D-01-0.285D+00
 Coeff:      0.368D-01 0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.77D-09 MaxDP=9.64D-07 DE=-3.82D-11 OVMax= 2.95D-07

 Error on total polarization charges =  0.01486
 SCF Done:  E(UBHandHLYP) =  -2747.58898136     A.U. after   25 cycles
            NFock= 25  Conv=0.48D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739178233487D+03 PE=-9.639718963962D+03 EE= 2.586649878114D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 18:46:15 2021, MaxMem=  4294967296 cpu:      4657.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14390762D+03


 **** Warning!!: The largest beta MO coefficient is  0.14656908D+03

 Leave Link  801 at Wed Jul  7 18:46:15 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 18:46:20 2021, MaxMem=  4294967296 cpu:        63.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 18:46:20 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 18:52:37 2021, MaxMem=  4294967296 cpu:      4563.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.12D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.44D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-01 7.72D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 4.07D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-05 7.01D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-07 4.69D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-09 3.34D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.81D-11 2.50D-07.
      5 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.52D-13 1.67D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.27D-15 2.55D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-15 5.18D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 19:17:52 2021, MaxMem=  4294967296 cpu:     19062.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Wed Jul  7 19:18:16 2021, MaxMem=  4294967296 cpu:       306.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 19:18:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 19:22:38 2021, MaxMem=  4294967296 cpu:      3300.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.19228342D-01-7.17951839D-01-5.40734554D+00
 Polarizability= 1.83635927D+02-1.35729947D+00 1.46662593D+02
                 1.39713882D+00 3.76377700D+00 1.38697487D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000558893    0.001083025    0.000092152
      2        6          -0.000021675   -0.001518321    0.000851314
      3        6          -0.000321014   -0.000827126    0.000368838
      4        1           0.000001087   -0.000004667   -0.000658857
      5        1           0.000123382   -0.000121683   -0.000251631
      6        1           0.000279172    0.000326271    0.000419162
      7        7          -0.000601838   -0.000225388    0.000015941
      8        1           0.000438821   -0.000297256   -0.000692923
      9        1          -0.000316283   -0.000356944    0.000452506
     10        1          -0.000185653    0.000863050    0.000467425
     11        8           0.000747643   -0.000648188   -0.000756507
     12        1          -0.001007911    0.000906982    0.000443018
     13        8          -0.002007680   -0.000258205   -0.000775091
     14       29           0.002419873    0.001663227   -0.000637900
     15       17           0.000322106    0.000207395    0.000504154
     16        6           0.000052186   -0.000776361    0.000103270
     17        6           0.000187356   -0.000019247   -0.000539123
     18        6           0.000095049    0.000099070   -0.000117724
     19        1           0.000187929    0.000098082   -0.000063200
     20        1           0.000048109    0.000088954    0.000149499
     21        1           0.000046451    0.000056943   -0.000035123
     22        7          -0.000163931   -0.000135050   -0.000905275
     23        1           0.000056808    0.000224562   -0.000323318
     24        1          -0.000463133    0.000139248   -0.000435557
     25        1           0.000132565   -0.000460997    0.000099797
     26        8           0.000072869    0.000104478    0.000140915
     27        1           0.000092334   -0.000054153   -0.000098741
     28        8          -0.000773517   -0.000157701    0.002182980
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002419873 RMS     0.000644106
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 19:22:38 2021, MaxMem=  4294967296 cpu:         4.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001040945 RMS     0.000335187
 Search for a local minimum.
 Step number  16 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33519D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.70075.
 Iteration  1 RMS(Cart)=  0.13784864 RMS(Int)=  0.00519389
 Iteration  2 RMS(Cart)=  0.01033643 RMS(Int)=  0.00031641
 Iteration  3 RMS(Cart)=  0.00003675 RMS(Int)=  0.00031584
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00031584
 ITry= 1 IFail=0 DXMaxC= 6.44D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87352  -0.00104  -0.00644   0.00000  -0.00672   2.86680
    R2        2.45767  -0.00009   0.00096   0.00000   0.00096   2.45863
    R3        2.30839  -0.00063  -0.00196   0.00000  -0.00226   2.30613
    R4        2.87337   0.00020   0.00451   0.00000   0.00451   2.87788
    R5        2.78100  -0.00041  -0.00331   0.00000  -0.00328   2.77773
    R6        2.05882  -0.00051  -0.00147   0.00000  -0.00147   2.05735
    R7        2.05211   0.00011  -0.00005   0.00000  -0.00005   2.05206
    R8        2.04852   0.00015   0.00023   0.00000   0.00023   2.04875
    R9        2.05307   0.00007  -0.00081   0.00000  -0.00081   2.05225
   R10        1.91307   0.00007  -0.00032   0.00000  -0.00032   1.91275
   R11        1.90800   0.00032  -0.00028   0.00000  -0.00028   1.90772
   R12        3.83990   0.00042   0.02778   0.00000   0.02816   3.86806
   R13        1.81287   0.00078   0.00064   0.00000   0.00064   1.81351
   R14        3.80936   0.00065  -0.01326   0.00000  -0.01327   3.79608
   R15        4.63622   0.00026  -0.01642   0.00000  -0.01642   4.61980
   R16        3.87351   0.00065  -0.01837   0.00000  -0.01853   3.85498
   R17        3.80245   0.00092   0.02470   0.00000   0.02452   3.82696
   R18        2.84809   0.00085   0.00324   0.00000   0.00350   2.85160
   R19        2.45182   0.00015   0.00169   0.00000   0.00169   2.45351
   R20        2.30988   0.00096   0.00028   0.00000   0.00038   2.31026
   R21        2.87228   0.00043   0.00203   0.00000   0.00203   2.87431
   R22        4.04112   0.00005   0.00100   0.00000   0.00099   4.04211
   R23        2.78024   0.00000   0.00096   0.00000   0.00109   2.78133
   R24        2.05800  -0.00013  -0.00097   0.00000  -0.00097   2.05703
   R25        2.05235   0.00010   0.00016   0.00000   0.00016   2.05251
   R26        2.04965  -0.00016  -0.00020   0.00000  -0.00019   2.04945
   R27        2.04758  -0.00001  -0.00019   0.00000  -0.00019   2.04740
   R28        1.91319   0.00008   0.00016   0.00000   0.00016   1.91335
   R29        1.90744   0.00001  -0.00017   0.00000  -0.00017   1.90728
   R30        1.82188  -0.00011  -0.00042   0.00000  -0.00042   1.82146
    A1        2.10483  -0.00032  -0.00857   0.00000  -0.00897   2.09586
    A2        2.10400   0.00020   0.00982   0.00000   0.01061   2.11461
    A3        2.07295   0.00012  -0.00083   0.00000  -0.00121   2.07174
    A4        2.01540  -0.00033  -0.01804   0.00000  -0.01847   1.99693
    A5        1.85739   0.00031   0.00964   0.00000   0.01047   1.86785
    A6        1.81112   0.00005   0.01208   0.00000   0.01207   1.82319
    A7        1.98564   0.00028  -0.00885   0.00000  -0.00908   1.97656
    A8        1.91483   0.00026   0.00056   0.00000   0.00070   1.91553
    A9        1.86606  -0.00062   0.00791   0.00000   0.00777   1.87384
   A10        1.95006   0.00054  -0.00741   0.00000  -0.00741   1.94266
   A11        1.90214  -0.00002  -0.00082   0.00000  -0.00082   1.90133
   A12        1.95307  -0.00085   0.00501   0.00000   0.00501   1.95808
   A13        1.89711  -0.00039   0.00276   0.00000   0.00277   1.89988
   A14        1.90101   0.00035  -0.00420   0.00000  -0.00420   1.89681
   A15        1.85741   0.00036   0.00523   0.00000   0.00524   1.86264
   A16        1.92829  -0.00017  -0.00418   0.00000  -0.00472   1.92357
   A17        1.91662  -0.00020  -0.00098   0.00000  -0.00142   1.91520
   A18        1.88392   0.00002   0.02566   0.00000   0.02729   1.91121
   A19        1.85421   0.00033   0.00031   0.00000   0.00059   1.85480
   A20        1.93926  -0.00007  -0.02990   0.00000  -0.03030   1.90895
   A21        1.94201   0.00008   0.00799   0.00000   0.00752   1.94953
   A22        1.97902   0.00073   0.00124   0.00000   0.00124   1.98026
   A23        1.98235   0.00006   0.01604   0.00000   0.01752   1.99987
   A24        1.41685  -0.00043  -0.00776   0.00000  -0.00831   1.40854
   A25        1.65635   0.00084   0.06495   0.00000   0.06480   1.72115
   A26        1.77702   0.00010  -0.00318   0.00000  -0.00278   1.77424
   A27        2.84974  -0.00070  -0.09904   0.00000  -0.09896   2.75078
   A28        1.74235  -0.00016  -0.02722   0.00000  -0.02730   1.71505
   A29        2.80670   0.00030   0.05487   0.00000   0.05476   2.86146
   A30        1.59693   0.00007  -0.00403   0.00000  -0.00651   1.59042
   A31        1.72422  -0.00013  -0.03005   0.00000  -0.03005   1.69417
   A32        1.76588  -0.00020   0.03541   0.00000   0.03522   1.80110
   A33        1.40263   0.00013   0.00660   0.00000   0.00695   1.40958
   A34        2.01933  -0.00023  -0.00768   0.00000  -0.00780   2.01153
   A35        2.12338   0.00018   0.00750   0.00000   0.00774   2.13113
   A36        2.13974   0.00005   0.00036   0.00000   0.00024   2.13997
   A37        1.98930   0.00006  -0.00454   0.00000  -0.00461   1.98468
   A38        2.48846   0.00004  -0.00463   0.00000  -0.00470   2.48376
   A39        1.86103  -0.00005   0.00717   0.00000   0.00737   1.86840
   A40        1.82389   0.00007   0.00435   0.00000   0.00432   1.82821
   A41        1.98976   0.00010  -0.00413   0.00000  -0.00424   1.98552
   A42        1.91080  -0.00002  -0.00156   0.00000  -0.00152   1.90928
   A43        1.70064   0.00009  -0.00492   0.00000  -0.00505   1.69559
   A44        1.65167  -0.00006  -0.00179   0.00000  -0.00176   1.64991
   A45        1.87883  -0.00018  -0.00037   0.00000  -0.00037   1.87847
   A46        1.93772   0.00030   0.00034   0.00000   0.00034   1.93806
   A47        1.92797   0.00008   0.00056   0.00000   0.00057   1.92854
   A48        1.89949  -0.00005  -0.00089   0.00000  -0.00089   1.89860
   A49        1.89702  -0.00016   0.00016   0.00000   0.00016   1.89718
   A50        1.89434  -0.00002   0.00027   0.00000   0.00028   1.89461
   A51        1.93792   0.00024   0.00737   0.00000   0.00733   1.94524
   A52        1.82226  -0.00031  -0.01069   0.00000  -0.01068   1.81158
   A53        2.00276   0.00011   0.00062   0.00000   0.00065   2.00340
   A54        1.91944   0.00025   0.00360   0.00000   0.00358   1.92302
   A55        1.92210  -0.00031  -0.00224   0.00000  -0.00220   1.91990
   A56        1.85391   0.00003   0.00084   0.00000   0.00084   1.85475
   A57        1.93575   0.00017   0.00022   0.00000   0.00022   1.93597
   A58        2.01091  -0.00041  -0.01222   0.00000  -0.01242   1.99849
    D1       -0.55122  -0.00009  -0.15134   0.00000  -0.15145  -0.70268
    D2       -2.77284  -0.00047  -0.13444   0.00000  -0.13454  -2.90738
    D3        1.54481   0.00008  -0.15254   0.00000  -0.15269   1.39213
    D4        2.64817  -0.00023  -0.16093   0.00000  -0.16099   2.48717
    D5        0.42655  -0.00061  -0.14403   0.00000  -0.14408   0.28247
    D6       -1.53898  -0.00006  -0.16213   0.00000  -0.16223  -1.70121
    D7        0.12818  -0.00100  -0.06109   0.00000  -0.06110   0.06708
    D8       -3.07020  -0.00086  -0.05140   0.00000  -0.05139  -3.12159
    D9       -0.03354   0.00068   0.09555   0.00000   0.09510   0.06157
   D10       -3.11837   0.00056   0.08633   0.00000   0.08595  -3.03242
   D11       -0.99634  -0.00031  -0.01516   0.00000  -0.01537  -1.01171
   D12       -3.09310  -0.00015  -0.01344   0.00000  -0.01365  -3.10675
   D13        1.14068  -0.00008  -0.02240   0.00000  -0.02260   1.11808
   D14        1.15917   0.00008  -0.02406   0.00000  -0.02384   1.13533
   D15       -0.93759   0.00024  -0.02233   0.00000  -0.02212  -0.95970
   D16       -2.98699   0.00031  -0.03129   0.00000  -0.03107  -3.01806
   D17       -3.03475  -0.00034  -0.01944   0.00000  -0.01945  -3.05420
   D18        1.15168  -0.00018  -0.01771   0.00000  -0.01772   1.13395
   D19       -0.89773  -0.00011  -0.02667   0.00000  -0.02668  -0.92441
   D20        1.54667   0.00007   0.09130   0.00000   0.09129   1.63797
   D21       -2.69685   0.00025   0.08863   0.00000   0.08839  -2.60846
   D22       -0.57694   0.00025   0.11448   0.00000   0.11420  -0.46273
   D23       -0.69253   0.00006   0.11358   0.00000   0.11371  -0.57883
   D24        1.34713   0.00024   0.11091   0.00000   0.11080   1.45793
   D25       -2.81614   0.00024   0.13676   0.00000   0.13661  -2.67953
   D26       -2.80921   0.00000   0.11292   0.00000   0.11309  -2.69612
   D27       -0.76955   0.00017   0.11025   0.00000   0.11019  -0.65936
   D28        1.35037   0.00017   0.13610   0.00000   0.13600   1.48637
   D29        0.47067  -0.00013  -0.06224   0.00000  -0.06209   0.40858
   D30       -1.26090   0.00017  -0.02421   0.00000  -0.02415  -1.28505
   D31       -3.00724   0.00011  -0.00759   0.00000  -0.00761  -3.01485
   D32        1.60295  -0.00028   0.02356   0.00000   0.02405   1.62701
   D33       -1.64613   0.00011  -0.05473   0.00000  -0.05488  -1.70101
   D34        2.90548   0.00041  -0.01670   0.00000  -0.01694   2.88855
   D35        1.15914   0.00035  -0.00008   0.00000  -0.00040   1.15874
   D36       -0.51385  -0.00004   0.03107   0.00000   0.03127  -0.48258
   D37        2.57476  -0.00031  -0.04102   0.00000  -0.04095   2.53381
   D38        0.84319   0.00000  -0.00299   0.00000  -0.00301   0.84018
   D39       -0.90316  -0.00007   0.01363   0.00000   0.01353  -0.88962
   D40       -2.57615  -0.00046   0.04479   0.00000   0.04520  -2.53095
   D41       -0.25468  -0.00033  -0.01430   0.00000  -0.01415  -0.26883
   D42        1.37703   0.00048   0.05498   0.00000   0.05490   1.43193
   D43       -2.01111   0.00051  -0.00073   0.00000  -0.00087  -2.01198
   D44       -3.13264   0.00028   0.08860   0.00000   0.08792  -3.04472
   D45       -2.51121   0.00064   0.07417   0.00000   0.07409  -2.43712
   D46        1.70430   0.00040   0.07246   0.00000   0.07240   1.77669
   D47       -0.31767   0.00051   0.07789   0.00000   0.07782  -0.23985
   D48       -0.81559  -0.00025   0.07002   0.00000   0.07004  -0.74555
   D49       -2.88327  -0.00049   0.06832   0.00000   0.06835  -2.81493
   D50        1.37794  -0.00038   0.07374   0.00000   0.07377   1.45172
   D51        2.08020  -0.00023   0.01443   0.00000   0.01440   2.09459
   D52        0.01251  -0.00046   0.01272   0.00000   0.01271   0.02522
   D53       -2.00945  -0.00035   0.01815   0.00000   0.01813  -1.99132
   D54        0.33582  -0.00005  -0.02656   0.00000  -0.02654   0.30928
   D55       -1.73186  -0.00029  -0.02826   0.00000  -0.02823  -1.76009
   D56        2.52936  -0.00018  -0.02284   0.00000  -0.02281   2.50655
   D57        1.54795   0.00051  -0.01420   0.00000  -0.01462   1.53333
   D58        2.65633   0.00024   0.06127   0.00000   0.06175   2.71808
   D59       -1.87584   0.00008   0.03451   0.00000   0.03441  -1.84143
   D60       -0.18026  -0.00001  -0.00030   0.00000  -0.00033  -0.18059
   D61       -0.67214   0.00003  -0.04900   0.00000  -0.04900  -0.72115
   D62       -0.65306   0.00005  -0.04952   0.00000  -0.04948  -0.70254
   D63       -2.88333  -0.00011  -0.04598   0.00000  -0.04595  -2.92928
   D64        1.41308   0.00008  -0.05056   0.00000  -0.05057   1.36251
   D65        2.50963  -0.00019  -0.05424   0.00000  -0.05422   2.45541
   D66        2.52871  -0.00017  -0.05475   0.00000  -0.05469   2.47402
   D67        0.29844  -0.00033  -0.05122   0.00000  -0.05117   0.24727
   D68       -1.68833  -0.00014  -0.05579   0.00000  -0.05578  -1.74411
   D69       -3.09194  -0.00007  -0.00178   0.00000  -0.00178  -3.09372
   D70        0.00906   0.00015   0.00365   0.00000   0.00365   0.01271
   D71       -0.02218   0.00023   0.02944   0.00000   0.02946   0.00728
   D72       -3.12079   0.00000   0.02398   0.00000   0.02403  -3.09677
   D73       -1.07094  -0.00001  -0.00068   0.00000  -0.00074  -1.07168
   D74        1.03490   0.00004   0.00013   0.00000   0.00006   1.03496
   D75        1.07140   0.00006   0.00206   0.00000   0.00212   1.07351
   D76       -3.10595   0.00011   0.00286   0.00000   0.00292  -3.10303
   D77       -3.10629  -0.00012  -0.00229   0.00000  -0.00229  -3.10859
   D78       -1.00046  -0.00006  -0.00149   0.00000  -0.00149  -1.00195
   D79       -0.41008   0.00023   0.04360   0.00000   0.04360  -0.36648
   D80        1.59795   0.00014   0.03700   0.00000   0.03697   1.63491
   D81       -2.64791   0.00014   0.03883   0.00000   0.03881  -2.60911
   D82       -2.62099   0.00012   0.04687   0.00000   0.04687  -2.57412
   D83       -0.61297   0.00003   0.04026   0.00000   0.04024  -0.57272
   D84        1.42436   0.00003   0.04209   0.00000   0.04208   1.46644
   D85       -3.04607   0.00014   0.04813   0.00000   0.04816  -2.99791
   D86       -1.03804   0.00005   0.04152   0.00000   0.04153  -0.99651
   D87        0.99928   0.00005   0.04335   0.00000   0.04337   1.04265
   D88        1.53893   0.00021   0.05175   0.00000   0.05180   1.59073
   D89       -2.73623   0.00012   0.04515   0.00000   0.04516  -2.69106
   D90       -0.69890   0.00012   0.04698   0.00000   0.04700  -0.65190
         Item               Value     Threshold  Converged?
 Maximum Force            0.001041     0.000450     NO 
 RMS     Force            0.000335     0.000300     NO 
 Maximum Displacement     0.644364     0.001800     NO 
 RMS     Displacement     0.138816     0.001200     NO 
 Predicted change in Energy=-7.435982D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 19:22:45 2021, MaxMem=  4294967296 cpu:        86.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.480348   -0.573358    0.918031
      2          6           0       -2.852593   -0.076289   -0.466087
      3          6           0       -4.036747   -0.797166   -1.096461
      4          1           0       -3.853829   -1.864861   -1.172300
      5          1           0       -4.202495   -0.398574   -2.090967
      6          1           0       -4.955978   -0.640446   -0.539811
      7          7           0       -1.634212   -0.134709   -1.286311
      8          1           0       -3.096500    0.974777   -0.321011
      9          1           0       -1.594027   -1.011227   -1.790907
     10          1           0       -1.658679    0.593237   -1.985332
     11          8           0       -3.411684   -0.875745    1.774715
     12          1           0       -4.298747   -0.805758    1.415294
     13          8           0       -1.314010   -0.650630    1.268655
     14         29           0        0.010727    0.030022   -0.079331
     15         17           0       -0.153000    2.413402    0.439529
     16          6           0        2.594437   -0.798975    0.456194
     17          6           0        2.696148   -0.600076   -1.036177
     18          6           0        4.015925    0.009497   -1.483513
     19          1           0        4.155920    0.996297   -1.051849
     20          1           0        4.020223    0.097401   -2.564459
     21          1           0        4.845253   -0.620816   -1.185597
     22          7           0        1.514812    0.174223   -1.449881
     23          1           0        2.598844   -1.599575   -1.456226
     24          1           0        1.733103    1.162789   -1.465680
     25          1           0        1.253103   -0.072658   -2.392865
     26          8           0        3.669618   -1.246885    1.029826
     27          1           0        3.522902   -1.390793    1.971538
     28          8           0        1.558794   -0.588167    1.070682
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517045   0.000000
     3  C    2.555513   1.522911   0.000000
     4  H    2.814945   2.167995   1.085901   0.000000
     5  H    3.471370   2.136899   1.084154   1.765081   0.000000
     6  H    2.873769   2.178977   1.086005   1.764644   1.741357
     7  N    2.401559   1.469909   2.499413   2.816580   2.704287
     8  H    2.076437   1.088704   2.150621   3.059703   2.498412
     9  H    2.883685   2.052619   2.548520   2.493606   2.696197
    10  H    3.235059   2.044946   2.894568   3.394400   2.732370
    11  O    1.301050   2.443953   2.939478   3.139863   3.974490
    12  H    1.899435   2.482556   2.525397   2.831129   3.531137
    13  O    1.220350   2.388814   3.609507   3.726030   4.437785
    14  Cu   2.750319   2.891277   4.254508   4.440716   4.688455
    15  Cl   3.816576   3.782394   5.267875   5.881978   5.541573
    16  C    5.100749   5.571625   6.810531   6.735595   7.269568
    17  C    5.533151   5.602489   6.736049   6.672362   6.981723
    18  C    6.950446   6.943994   8.102224   8.095869   8.250936
    19  H    7.098190   7.114268   8.386793   8.506281   8.537478
    20  H    7.405072   7.188110   8.238327   8.233424   8.251259
    21  H    7.621808   7.750551   8.884198   8.787597   9.095649
    22  N    4.703955   4.483841   5.646973   5.749541   5.781581
    23  H    5.699861   5.746211   6.693606   6.464363   6.935669
    24  H    5.142904   4.854185   6.104827   6.361332   6.169292
    25  H    5.015117   4.535331   5.494369   5.548201   5.473656
    26  O    6.187748   6.793179   8.006959   7.863428   8.510530
    27  H    6.149560   6.951033   8.180055   8.032722   8.784657
    28  O    4.042053   4.699362   6.004187   5.996449   6.574528
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441971   0.000000
     8  H    2.472747   2.073898   0.000000
     9  H    3.606305   1.012183   2.891752   0.000000
    10  H    3.805745   1.009522   2.232234   1.617494   0.000000
    11  O    2.792355   3.616410   2.813511   4.004484   4.401010
    12  H    2.069231   3.853404   2.762329   4.199696   4.526744
    13  O    4.066274   2.626129   2.888989   3.093437   3.500633
    14  Cu   5.032865   2.046891   3.256659   2.566890   2.595567
    15  Cl   5.775266   3.415463   3.363370   4.333531   3.385266
    16  C    7.617475   4.621585   6.011406   4.757914   5.097872
    17  C    7.668315   4.362471   6.045361   4.375416   4.614044
    18  C    9.044780   5.655416   7.271160   5.710336   5.726578
    19  H    9.271883   5.904217   7.289183   6.135003   5.902830
    20  H    9.231241   5.801739   7.513361   5.774708   5.729849
    21  H    9.822503   6.498455   8.146464   6.479441   6.664431
    22  N    6.585062   3.168367   4.814502   3.344618   3.245508
    23  H    7.670403   4.482574   6.352397   4.247156   4.818182
    24  H    6.989471   3.613100   4.966959   3.987721   3.478306
    25  H    6.504528   3.092717   4.930390   3.057682   3.014626
    26  O    8.788199   5.893389   7.248509   5.976456   6.392806
    27  H    8.874757   6.227933   7.393793   6.362627   6.814835
    28  O    6.711086   3.994537   5.104053   4.278779   4.592066
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959668   0.000000
    13  O    2.169564   2.992361   0.000000
    14  Cu   3.996348   4.637240   2.008801   0.000000
    15  Cl   4.818738   5.338758   3.379895   2.444693   0.000000
    16  C    6.149624   6.959590   3.994753   2.765787   4.227062
    17  C    6.729244   7.414889   4.625600   2.919600   4.401863
    18  C    8.158987   8.843161   6.034766   4.244262   5.182353
    19  H    8.292324   8.989749   6.165812   4.366017   4.774849
    20  H    8.660755   9.266034   6.611078   4.717675   5.639467
    21  H    8.775275   9.508501   6.630292   5.002006   6.068777
    22  N    5.980871   6.554926   4.009121   2.039969   3.371259
    23  H    6.862169   7.513490   4.861676   3.354069   5.222118
    24  H    6.412848   6.968386   4.477720   2.484292   2.958249
    25  H    6.306656   6.772190   4.508974   2.628018   4.022446
    26  O    7.130037   7.989869   5.024849   4.030906   5.325275
    27  H    6.956471   7.863197   4.943440   4.308149   5.507377
    28  O    5.028321   5.871702   2.880295   2.025141   3.512550
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508999   0.000000
    18  C    2.537069   1.521019   0.000000
    19  H    2.816989   2.163235   1.086143   0.000000
    20  H    3.458425   2.138994   1.084523   1.764771   0.000000
    21  H    2.791666   2.154393   1.083436   1.762987   1.760049
    22  N    2.397046   1.471817   2.506757   2.794582   2.743223
    23  H    2.073242   1.088535   2.144289   3.053942   2.475526
    24  H    2.878197   2.054171   2.557670   2.463537   2.751960
    25  H    3.231695   2.049670   2.909786   3.371548   2.777646
    26  O    1.298341   2.373683   2.831130   3.098665   3.853429
    27  H    1.873115   3.217935   3.760486   3.903816   4.799720
    28  O    1.222535   2.394279   3.594246   3.709545   4.443297
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434206   0.000000
    23  H    2.465272   2.078828   0.000000
    24  H    3.597940   1.012504   2.894866   0.000000
    25  H    3.829036   1.009287   2.240488   1.617529   0.000000
    26  O    2.584991   3.579341   2.729725   3.972929   4.351225
    27  H    3.508415   4.264716   3.556267   4.640972   5.092885
    28  O    3.986562   2.633706   2.913746   3.086966   3.515018
                   26         27         28
    26  O    0.000000
    27  H    0.963876   0.000000
    28  O    2.211596   2.305096   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.36D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.538399    0.915212    0.082587
      2          6           0        2.803000   -0.479643   -0.452008
      3          6           0        3.934587   -0.560231   -1.468018
      4          1           0        3.745778    0.084867   -2.320885
      5          1           0        4.023317   -1.583370   -1.815443
      6          1           0        4.894117   -0.292837   -1.035340
      7          7           0        1.524929   -0.993404   -0.965053
      8          1           0        3.057950   -1.064955    0.429858
      9          1           0        1.445447   -0.806101   -1.956574
     10          1           0        1.495781   -1.997393   -0.863608
     11          8           0        3.532898    1.707270    0.358897
     12          1           0        4.389620    1.337191    0.135219
     13          8           0        1.402552    1.299645    0.309115
     14         29           0       -0.021879   -0.087638    0.023247
     15         17           0        0.182701   -1.247959    2.165285
     16          6           0       -2.557015    1.007189   -0.131739
     17          6           0       -2.773473   -0.248928   -0.939449
     18          6           0       -4.123499   -0.906576   -0.697734
     19          1           0       -4.229228   -1.210208    0.339732
     20          1           0       -4.211147   -1.784052   -1.329038
     21          1           0       -4.927711   -0.223410   -0.943418
     22          7           0       -1.627159   -1.133893   -0.676683
     23          1           0       -2.709419    0.074247   -1.976928
     24          1           0       -1.845477   -1.773851    0.076944
     25          1           0       -1.439131   -1.705170   -1.487206
     26          8           0       -3.584971    1.795845   -0.047962
     27          1           0       -3.366104    2.595580    0.443544
     28          8           0       -1.476928    1.276643    0.373631
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8985317      0.2972040      0.2877508
 Leave Link  202 at Wed Jul  7 19:22:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.6073968521 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2202
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.58%
 GePol: Cavity surface area                          =    296.534 Ang**2
 GePol: Cavity volume                                =    305.470 Ang**3
 Leave Link  301 at Wed Jul  7 19:22:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.35D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.39D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 19:22:48 2021, MaxMem=  4294967296 cpu:        36.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 19:22:49 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999232    0.039145   -0.000069   -0.001952 Ang=   4.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999718   -0.023317    0.001265    0.004332 Ang=  -2.72 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.99D-01
 Max alpha theta=  6.211 degrees.
 Max  beta theta=  6.433 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul  7 19:23:24 2021, MaxMem=  4294967296 cpu:       422.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14546412.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2181.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1756   1374.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2181.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.27D-12 for   1731   1704.
 E= -2747.58933211979    
 DIIS: error= 8.26D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58933211979     IErMin= 1 ErrMin= 8.26D-04
 ErrMax= 8.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.05D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.26D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   106.925 Goal=   None    Shift=    0.000
 Gap=   234.284 Goal=   None    Shift=    0.000
 RMSDP=1.48D-03 MaxDP=2.45D-01              OVMax= 3.31D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.78D-04    CP:  1.02D+00
 E= -2747.58947102508     Delta-E=       -0.000138905290 Rises=F Damp=F
 DIIS: error= 9.34D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58947102508     IErMin= 2 ErrMin= 9.34D-05
 ErrMax= 9.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 1.05D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.634D-01 0.937D+00
 Coeff:      0.634D-01 0.937D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.10D-05 MaxDP=5.76D-03 DE=-1.39D-04 OVMax= 8.91D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.63D-05    CP:  1.02D+00  1.03D+00
 E= -2747.58947379028     Delta-E=       -0.000002765207 Rises=F Damp=F
 DIIS: error= 8.91D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58947379028     IErMin= 3 ErrMin= 8.91D-05
 ErrMax= 8.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 5.48D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.143D-01 0.486D+00 0.528D+00
 Coeff:     -0.143D-01 0.486D+00 0.528D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.33D-05 MaxDP=6.51D-03 DE=-2.77D-06 OVMax= 4.73D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.02D+00  1.06D+00  6.68D-01
 E= -2747.58948236886     Delta-E=       -0.000008578577 Rises=F Damp=F
 DIIS: error= 7.45D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58948236886     IErMin= 4 ErrMin= 7.45D-06
 ErrMax= 7.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 4.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.536D-02 0.108D+00 0.147D+00 0.750D+00
 Coeff:     -0.536D-02 0.108D+00 0.147D+00 0.750D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-05 MaxDP=1.83D-03 DE=-8.58D-06 OVMax= 6.99D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.36D-06    CP:  1.02D+00  1.06D+00  6.75D-01  9.33D-01
 E= -2747.58948245712     Delta-E=       -0.000000088259 Rises=F Damp=F
 DIIS: error= 3.80D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58948245712     IErMin= 5 ErrMin= 3.80D-06
 ErrMax= 3.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 4.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-03-0.260D-01-0.129D-01 0.359D+00 0.681D+00
 Coeff:     -0.276D-03-0.260D-01-0.129D-01 0.359D+00 0.681D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.40D-06 MaxDP=7.30D-04 DE=-8.83D-08 OVMax= 5.19D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.69D-06    CP:  1.02D+00  1.06D+00  6.87D-01  1.13D+00  6.58D-01
 E= -2747.58948249118     Delta-E=       -0.000000034060 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58948249118     IErMin= 6 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.331D-03-0.232D-01-0.195D-01 0.119D+00 0.343D+00 0.580D+00
 Coeff:      0.331D-03-0.232D-01-0.195D-01 0.119D+00 0.343D+00 0.580D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.41D-06 MaxDP=3.97D-04 DE=-3.41D-08 OVMax= 3.87D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-06    CP:  1.02D+00  1.06D+00  6.86D-01  1.10D+00  8.88D-01
                    CP:  8.93D-01
 E= -2747.58948250255     Delta-E=       -0.000000011366 Rises=F Damp=F
 DIIS: error= 2.24D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58948250255     IErMin= 7 ErrMin= 2.24D-06
 ErrMax= 2.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-09 BMatP= 2.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.695D-04 0.317D-02 0.125D-02-0.553D-01-0.109D+00 0.489D-01
 Coeff-Com:  0.111D+01
 Coeff:      0.695D-04 0.317D-02 0.125D-02-0.553D-01-0.109D+00 0.489D-01
 Coeff:      0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=1.81D-04 DE=-1.14D-08 OVMax= 6.66D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.17D-07    CP:  1.02D+00  1.06D+00  6.83D-01  1.10D+00  9.98D-01
                    CP:  1.21D+00  2.06D+00
 E= -2747.58948251703     Delta-E=       -0.000000014480 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58948251703     IErMin= 8 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 7.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-03 0.156D-01 0.125D-01-0.941D-01-0.257D+00-0.329D+00
 Coeff-Com:  0.418D+00 0.123D+01
 Coeff:     -0.179D-03 0.156D-01 0.125D-01-0.941D-01-0.257D+00-0.329D+00
 Coeff:      0.418D+00 0.123D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=2.64D-04 DE=-1.45D-08 OVMax= 9.94D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.34D-07    CP:  1.02D+00  1.06D+00  6.77D-01  1.09D+00  1.17D+00
                    CP:  1.51D+00  3.00D+00  1.66D+00
 E= -2747.58948253549     Delta-E=       -0.000000018462 Rises=F Damp=F
 DIIS: error= 1.66D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58948253549     IErMin= 9 ErrMin= 1.66D-06
 ErrMax= 1.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-09 BMatP= 5.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-03 0.735D-02 0.767D-02 0.127D-01-0.284D-01-0.314D+00
 Coeff-Com: -0.142D+01 0.963D+00 0.177D+01
 Coeff:     -0.249D-03 0.735D-02 0.767D-02 0.127D-01-0.284D-01-0.314D+00
 Coeff:     -0.142D+01 0.963D+00 0.177D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.08D-06 MaxDP=5.50D-04 DE=-1.85D-08 OVMax= 2.17D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.26D-06    CP:  1.02D+00  1.06D+00  6.65D-01  1.09D+00  1.46D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58948256195     Delta-E=       -0.000000026465 Rises=F Damp=F
 DIIS: error= 8.50D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58948256195     IErMin=10 ErrMin= 8.50D-07
 ErrMax= 8.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 4.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.616D-05-0.597D-02-0.420D-02 0.557D-01 0.137D+00 0.533D-01
 Coeff-Com: -0.759D+00-0.358D+00 0.697D+00 0.118D+01
 Coeff:      0.616D-05-0.597D-02-0.420D-02 0.557D-01 0.137D+00 0.533D-01
 Coeff:     -0.759D+00-0.358D+00 0.697D+00 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.29D-06 MaxDP=3.65D-04 DE=-2.65D-08 OVMax= 1.42D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.22D-06    CP:  1.02D+00  1.06D+00  6.59D-01  1.07D+00  1.65D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2747.58948256892     Delta-E=       -0.000000006969 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58948256892     IErMin=11 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-10 BMatP= 1.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-04-0.388D-02-0.319D-02 0.205D-01 0.655D-01 0.646D-01
 Coeff-Com: -0.487D-01-0.338D+00 0.142D-01 0.465D+00 0.764D+00
 Coeff:      0.466D-04-0.388D-02-0.319D-02 0.205D-01 0.655D-01 0.646D-01
 Coeff:     -0.487D-01-0.338D+00 0.142D-01 0.465D+00 0.764D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.04D-07 MaxDP=6.22D-05 DE=-6.97D-09 OVMax= 2.90D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.17D-07    CP:  1.02D+00  1.06D+00  6.58D-01  1.07D+00  1.68D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.20D+00
 E= -2747.58948256921     Delta-E=       -0.000000000286 Rises=F Damp=F
 DIIS: error= 3.14D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58948256921     IErMin=11 ErrMin= 2.72D-07
 ErrMax= 3.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-11 BMatP= 2.58D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-05 0.130D-02 0.965D-03-0.121D-01-0.283D-01-0.189D-01
 Coeff-Com:  0.168D+00 0.596D-01-0.123D+00-0.252D+00-0.340D-01 0.124D+01
 Coeff:     -0.234D-05 0.130D-02 0.965D-03-0.121D-01-0.283D-01-0.189D-01
 Coeff:      0.168D+00 0.596D-01-0.123D+00-0.252D+00-0.340D-01 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=1.83D-05 DE=-2.86D-10 OVMax= 1.50D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.02D+00  1.06D+00  6.59D-01  1.07D+00  1.68D+00
                    CP:  2.81D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.28D+00  1.96D+00
 E= -2747.58948256942     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 2.91D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58948256942     IErMin=11 ErrMin= 2.72D-07
 ErrMax= 2.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-11 BMatP= 9.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-04 0.200D-02 0.165D-02-0.111D-01-0.345D-01-0.310D-01
 Coeff-Com:  0.519D-01 0.157D+00-0.264D-01-0.249D+00-0.357D+00 0.286D+00
 Coeff-Com:  0.121D+01
 Coeff:     -0.214D-04 0.200D-02 0.165D-02-0.111D-01-0.345D-01-0.310D-01
 Coeff:      0.519D-01 0.157D+00-0.264D-01-0.249D+00-0.357D+00 0.286D+00
 Coeff:      0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.07D-05 DE=-2.08D-10 OVMax= 1.45D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.63D-08    CP:  1.02D+00  1.06D+00  6.59D-01  1.07D+00  1.68D+00
                    CP:  2.82D+00  3.00D+00  3.00D+00  3.00D+00  2.42D+00
                    CP:  1.33D+00  2.90D+00  1.80D+00
 E= -2747.58948256966     Delta-E=       -0.000000000242 Rises=F Damp=F
 DIIS: error= 2.51D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58948256966     IErMin=14 ErrMin= 2.51D-07
 ErrMax= 2.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-11 BMatP= 7.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-05-0.169D-02-0.129D-02 0.153D-01 0.349D-01 0.273D-01
 Coeff-Com: -0.205D+00-0.737D-01 0.139D+00 0.321D+00 0.347D-01-0.150D+01
 Coeff-Com: -0.168D+00 0.238D+01
 Coeff:      0.350D-05-0.169D-02-0.129D-02 0.153D-01 0.349D-01 0.273D-01
 Coeff:     -0.205D+00-0.737D-01 0.139D+00 0.321D+00 0.347D-01-0.150D+01
 Coeff:     -0.168D+00 0.238D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.46D-07 MaxDP=4.94D-05 DE=-2.42D-10 OVMax= 3.17D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.47D-07    CP:  1.02D+00  1.06D+00  6.60D-01  1.07D+00  1.68D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58948257005     Delta-E=       -0.000000000395 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58948257005     IErMin=15 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-11 BMatP= 4.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.153D-04-0.182D-02-0.149D-02 0.115D-01 0.324D-01 0.284D-01
 Coeff-Com: -0.939D-01-0.122D+00 0.509D-01 0.263D+00 0.266D+00-0.601D+00
 Coeff-Com: -0.926D+00 0.695D+00 0.140D+01
 Coeff:      0.153D-04-0.182D-02-0.149D-02 0.115D-01 0.324D-01 0.284D-01
 Coeff:     -0.939D-01-0.122D+00 0.509D-01 0.263D+00 0.266D+00-0.601D+00
 Coeff:     -0.926D+00 0.695D+00 0.140D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.68D-07 MaxDP=4.11D-05 DE=-3.95D-10 OVMax= 2.60D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.91D-07    CP:  1.02D+00  1.06D+00  6.60D-01  1.07D+00  1.68D+00
                    CP:  2.87D+00  3.00D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2747.58948257024     Delta-E=       -0.000000000182 Rises=F Damp=F
 DIIS: error= 5.38D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58948257024     IErMin=16 ErrMin= 5.38D-08
 ErrMax= 5.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-12 BMatP= 2.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.512D-05-0.183D-03-0.180D-03-0.246D-03 0.159D-02 0.415D-02
 Coeff-Com:  0.300D-01-0.199D-01-0.334D-01-0.235D-02 0.983D-01 0.245D+00
 Coeff-Com: -0.347D+00-0.497D+00 0.625D+00 0.897D+00
 Coeff:      0.512D-05-0.183D-03-0.180D-03-0.246D-03 0.159D-02 0.415D-02
 Coeff:      0.300D-01-0.199D-01-0.334D-01-0.235D-02 0.983D-01 0.245D+00
 Coeff:     -0.347D+00-0.497D+00 0.625D+00 0.897D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.57D-07 MaxDP=1.67D-05 DE=-1.82D-10 OVMax= 1.05D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.02D+00  1.06D+00  6.61D-01  1.07D+00  1.68D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  2.60D+00
                    CP:  1.41D+00
 E= -2747.58948257035     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58948257035     IErMin=17 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 6.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-05 0.522D-03 0.411D-03-0.381D-02-0.101D-01-0.730D-02
 Coeff-Com:  0.372D-01 0.354D-01-0.291D-01-0.824D-01-0.487D-01 0.292D+00
 Coeff-Com:  0.193D+00-0.424D+00-0.265D+00 0.292D+00 0.102D+01
 Coeff:     -0.303D-05 0.522D-03 0.411D-03-0.381D-02-0.101D-01-0.730D-02
 Coeff:      0.372D-01 0.354D-01-0.291D-01-0.824D-01-0.487D-01 0.292D+00
 Coeff:      0.193D+00-0.424D+00-0.265D+00 0.292D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=8.35D-06 DE=-1.16D-10 OVMax= 3.98D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.02D+00  1.06D+00  6.61D-01  1.07D+00  1.67D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.55D+00  1.51D+00
 E= -2747.58948257025     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58948257035     IErMin=18 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-13 BMatP= 1.57D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-05 0.232D-03 0.190D-03-0.142D-02-0.409D-02-0.339D-02
 Coeff-Com:  0.968D-02 0.172D-01-0.627D-02-0.322D-01-0.363D-01 0.692D-01
 Coeff-Com:  0.131D+00-0.774D-01-0.191D+00-0.516D-01 0.391D+00 0.785D+00
 Coeff:     -0.207D-05 0.232D-03 0.190D-03-0.142D-02-0.409D-02-0.339D-02
 Coeff:      0.968D-02 0.172D-01-0.627D-02-0.322D-01-0.363D-01 0.692D-01
 Coeff:      0.131D+00-0.774D-01-0.191D+00-0.516D-01 0.391D+00 0.785D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=2.44D-06 DE= 9.82D-11 OVMax= 6.78D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.25D-09    CP:  1.02D+00  1.06D+00  6.61D-01  1.07D+00  1.67D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.56D+00  1.72D+00  1.21D+00
 E= -2747.58948257034     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 5.47D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58948257035     IErMin=19 ErrMin= 5.47D-09
 ErrMax= 5.47D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 3.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.643D-06-0.149D-03-0.113D-03 0.116D-02 0.303D-02 0.188D-02
 Coeff-Com: -0.129D-01-0.101D-01 0.112D-01 0.251D-01 0.866D-02-0.102D+00
 Coeff-Com: -0.351D-01 0.151D+00 0.470D-01-0.151D+00-0.276D+00 0.257D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.643D-06-0.149D-03-0.113D-03 0.116D-02 0.303D-02 0.188D-02
 Coeff:     -0.129D-01-0.101D-01 0.112D-01 0.251D-01 0.866D-02-0.102D+00
 Coeff:     -0.351D-01 0.151D+00 0.470D-01-0.151D+00-0.276D+00 0.257D+00
 Coeff:      0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.81D-09 MaxDP=9.60D-07 DE=-8.91D-11 OVMax= 3.09D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2747.58948257     A.U. after   19 cycles
            NFock= 19  Conv=0.78D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739175508641D+03 PE=-9.636349397645D+03 EE= 2.584977009581D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 19:27:59 2021, MaxMem=  4294967296 cpu:      3427.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.13840362D+03


 **** Warning!!: The largest beta MO coefficient is  0.13405582D+03

 Leave Link  801 at Wed Jul  7 19:27:59 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 19:28:04 2021, MaxMem=  4294967296 cpu:        58.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 19:28:04 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 19:34:33 2021, MaxMem=  4294967296 cpu:      4715.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.04D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.41D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 7.38D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-03 3.78D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-05 7.12D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-07 4.32D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-09 3.65D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-11 2.88D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.42D-13 1.95D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.10D-15 2.64D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 9.20D-16 1.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.22 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 19:59:43 2021, MaxMem=  4294967296 cpu:     19019.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Wed Jul  7 20:00:03 2021, MaxMem=  4294967296 cpu:       255.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 20:00:04 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 20:04:29 2021, MaxMem=  4294967296 cpu:      3350.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.39442533D-01-5.22485476D-01-5.58405428D+00
 Polarizability= 1.82867702D+02-1.20515140D+00 1.45972612D+02
                 2.01961239D+00 4.21791391D+00 1.39814808D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000269576    0.000750823    0.000125628
      2        6          -0.000260487   -0.000656273    0.000609180
      3        6          -0.000186118   -0.000198973    0.000140588
      4        1          -0.000111661   -0.000034192   -0.000394238
      5        1           0.000154527   -0.000018499   -0.000088280
      6        1          -0.000005768    0.000300008    0.000027645
      7        7           0.000210206   -0.000029157   -0.000422677
      8        1           0.000143448    0.000080091   -0.000568611
      9        1          -0.000090301   -0.000058829    0.000204856
     10        1          -0.000020322    0.000298824    0.000191524
     11        8           0.000093213   -0.000369942   -0.000374256
     12        1          -0.000084890    0.000011887    0.000511447
     13        8          -0.000535922   -0.000229265    0.000070733
     14       29           0.000167493    0.000736038   -0.000176937
     15       17           0.000118309   -0.000037143    0.000261834
     16        6          -0.000180711   -0.000190819    0.000069829
     17        6           0.000016854    0.000052355   -0.000066526
     18        6           0.000052133    0.000045222    0.000014931
     19        1           0.000129583    0.000083572   -0.000024794
     20        1           0.000004395   -0.000013438    0.000025263
     21        1           0.000021631    0.000024905   -0.000010107
     22        7           0.000021134   -0.000295765   -0.000110579
     23        1           0.000083179    0.000128103   -0.000130867
     24        1          -0.000174996    0.000080543   -0.000260999
     25        1           0.000053914   -0.000264234    0.000092944
     26        8          -0.000072777    0.000118811    0.000039876
     27        1           0.000047492   -0.000039540   -0.000013583
     28        8           0.000136868   -0.000275111    0.000256173
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000750823 RMS     0.000240810
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 20:04:29 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000872903 RMS     0.000155130
 Search for a local minimum.
 Step number  17 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15513D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---   -0.00006   0.00054   0.00155   0.00191   0.00264
     Eigenvalues ---    0.00319   0.00340   0.00397   0.00761   0.01068
     Eigenvalues ---    0.01205   0.01250   0.01644   0.01806   0.02017
     Eigenvalues ---    0.02283   0.02789   0.02888   0.02975   0.03321
     Eigenvalues ---    0.03628   0.03964   0.03981   0.04277   0.04447
     Eigenvalues ---    0.04703   0.04733   0.04819   0.04872   0.04985
     Eigenvalues ---    0.05113   0.05411   0.05808   0.06351   0.06799
     Eigenvalues ---    0.07855   0.08053   0.08393   0.09115   0.10073
     Eigenvalues ---    0.11168   0.12332   0.13128   0.13293   0.14040
     Eigenvalues ---    0.15887   0.15971   0.16572   0.16610   0.17741
     Eigenvalues ---    0.19842   0.21288   0.23775   0.25183   0.29270
     Eigenvalues ---    0.30060   0.30771   0.31092   0.33106   0.33636
     Eigenvalues ---    0.33867   0.35875   0.35967   0.36060   0.36278
     Eigenvalues ---    0.36298   0.36954   0.37379   0.46794   0.47058
     Eigenvalues ---    0.48048   0.48084   0.50956   0.51552   0.55186
     Eigenvalues ---    0.56035   0.80564   0.82442
 Eigenvalue     1 is  -5.59D-05 should be greater than     0.000000 Eigenvector:
                          D23       D25       D26       D24       D28
   1                   -0.22055  -0.21504  -0.21430  -0.21098  -0.20879
                          D27       D20       D22       D21       D4
   1                   -0.20473  -0.18608  -0.18056  -0.17651   0.16937
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.53051143D-04 EMin=-5.59339093D-05
 Quintic linear search produced a step of  0.00243.
 Iteration  1 RMS(Cart)=  0.14743670 RMS(Int)=  0.00725041
 Iteration  2 RMS(Cart)=  0.01342469 RMS(Int)=  0.00054003
 Iteration  3 RMS(Cart)=  0.00003790 RMS(Int)=  0.00053951
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00053951
 ITry= 1 IFail=0 DXMaxC= 6.50D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86680   0.00032  -0.00002   0.00102   0.00154   2.86834
    R2        2.45863   0.00017   0.00000  -0.00022  -0.00022   2.45841
    R3        2.30613  -0.00013  -0.00001   0.00007   0.00083   2.30695
    R4        2.87788   0.00024   0.00001  -0.00247  -0.00246   2.87543
    R5        2.77773   0.00021  -0.00001   0.00024  -0.00018   2.77754
    R6        2.05735  -0.00004   0.00000   0.00106   0.00106   2.05841
    R7        2.05206   0.00005   0.00000  -0.00097  -0.00097   2.05109
    R8        2.04875   0.00004   0.00000   0.00013   0.00013   2.04888
    R9        2.05225   0.00006   0.00000   0.00104   0.00104   2.05329
   R10        1.91275  -0.00005   0.00000   0.00112   0.00112   1.91387
   R11        1.90772   0.00008   0.00000   0.00016   0.00016   1.90788
   R12        3.86806   0.00000   0.00007  -0.02089  -0.02152   3.84655
   R13        1.81351  -0.00011   0.00000   0.00078   0.00079   1.81430
   R14        3.79608   0.00020  -0.00003   0.02911   0.02921   3.82530
   R15        4.61980   0.00001  -0.00004   0.01828   0.01824   4.63804
   R16        3.85498   0.00020  -0.00005   0.00544   0.00537   3.86035
   R17        3.82696   0.00028   0.00006  -0.02160  -0.02135   3.80561
   R18        2.85160   0.00019   0.00001   0.00087   0.00078   2.85238
   R19        2.45351  -0.00004   0.00000  -0.00036  -0.00035   2.45316
   R20        2.31026   0.00002   0.00000   0.00069   0.00077   2.31103
   R21        2.87431   0.00024   0.00000   0.00137   0.00138   2.87569
   R22        4.04211   0.00000   0.00000  -0.00189  -0.00188   4.04023
   R23        2.78133  -0.00004   0.00000   0.00089   0.00071   2.78204
   R24        2.05703  -0.00008   0.00000  -0.00136  -0.00136   2.05567
   R25        2.05251   0.00009   0.00000   0.00017   0.00017   2.05268
   R26        2.04945  -0.00004   0.00000   0.00019   0.00017   2.04962
   R27        2.04740   0.00000   0.00000  -0.00015  -0.00015   2.04725
   R28        1.91335   0.00004   0.00000  -0.00064  -0.00064   1.91271
   R29        1.90728  -0.00003   0.00000   0.00009   0.00009   1.90737
   R30        1.82146  -0.00001   0.00000   0.00012   0.00012   1.82158
    A1        2.09586   0.00067  -0.00002   0.00537   0.00578   2.10164
    A2        2.11461  -0.00001   0.00003  -0.00781  -0.00865   2.10596
    A3        2.07174  -0.00066   0.00000   0.00242   0.00286   2.07460
    A4        1.99693   0.00033  -0.00004   0.01958   0.02011   2.01704
    A5        1.86785  -0.00015   0.00003  -0.00884  -0.01063   1.85723
    A6        1.82319   0.00013   0.00003  -0.00413  -0.00394   1.81925
    A7        1.97656   0.00002  -0.00002   0.01564   0.01635   1.99291
    A8        1.91553  -0.00016   0.00000  -0.00881  -0.00902   1.90651
    A9        1.87384  -0.00020   0.00002  -0.01715  -0.01707   1.85677
   A10        1.94266   0.00048  -0.00002   0.01780   0.01781   1.96047
   A11        1.90133  -0.00023   0.00000  -0.00240  -0.00245   1.89888
   A12        1.95808  -0.00027   0.00001  -0.01477  -0.01477   1.94332
   A13        1.89988  -0.00022   0.00001  -0.00556  -0.00556   1.89432
   A14        1.89681   0.00008  -0.00001   0.00553   0.00558   1.90238
   A15        1.86264   0.00013   0.00001  -0.00134  -0.00141   1.86123
   A16        1.92357  -0.00010  -0.00001   0.00600   0.00678   1.93035
   A17        1.91520  -0.00009   0.00000  -0.00417  -0.00296   1.91224
   A18        1.91121   0.00015   0.00007  -0.02073  -0.02380   1.88741
   A19        1.85480   0.00015   0.00000   0.00675   0.00614   1.86094
   A20        1.90895  -0.00001  -0.00007   0.00911   0.00996   1.91891
   A21        1.94953  -0.00011   0.00002   0.00417   0.00490   1.95443
   A22        1.98026   0.00087   0.00000   0.00234   0.00234   1.98260
   A23        1.99987   0.00011   0.00004  -0.01675  -0.01837   1.98149
   A24        1.40854  -0.00007  -0.00002  -0.00566  -0.00618   1.40236
   A25        1.72115   0.00019   0.00016  -0.02508  -0.02467   1.69649
   A26        1.77424   0.00006  -0.00001  -0.00787  -0.00807   1.76617
   A27        2.75078  -0.00008  -0.00024   0.07020   0.06995   2.82073
   A28        1.71505  -0.00008  -0.00007  -0.00201  -0.00238   1.71267
   A29        2.86146  -0.00003   0.00013  -0.01135  -0.01171   2.84975
   A30        1.59042   0.00004  -0.00002   0.01505   0.01856   1.60897
   A31        1.69417   0.00010  -0.00007   0.01938   0.01947   1.71364
   A32        1.80110  -0.00012   0.00009  -0.04741  -0.04719   1.75391
   A33        1.40958  -0.00006   0.00002   0.00992   0.00849   1.41807
   A34        2.01153  -0.00004  -0.00002  -0.00082  -0.00036   2.01117
   A35        2.13113   0.00008   0.00002   0.00265   0.00171   2.13284
   A36        2.13997  -0.00004   0.00000  -0.00196  -0.00148   2.13849
   A37        1.98468   0.00006  -0.00001   0.00200   0.00218   1.98686
   A38        2.48376   0.00008  -0.00001   0.00245   0.00251   2.48627
   A39        1.86840  -0.00008   0.00002   0.00559   0.00481   1.87321
   A40        1.82821   0.00002   0.00001  -0.00428  -0.00406   1.82414
   A41        1.98552   0.00003  -0.00001  -0.00184  -0.00132   1.98420
   A42        1.90928  -0.00003   0.00000  -0.00567  -0.00581   1.90347
   A43        1.69559   0.00004  -0.00001   0.00162   0.00221   1.69780
   A44        1.64991  -0.00007   0.00000  -0.00946  -0.00961   1.64030
   A45        1.87847  -0.00001   0.00000   0.00428   0.00423   1.88270
   A46        1.93806   0.00021   0.00000   0.00282   0.00282   1.94089
   A47        1.92854   0.00003   0.00000   0.00019   0.00018   1.92872
   A48        1.89860  -0.00002   0.00000   0.00043   0.00043   1.89904
   A49        1.89718  -0.00010   0.00000  -0.00097  -0.00097   1.89620
   A50        1.89461   0.00000   0.00000  -0.00016  -0.00018   1.89444
   A51        1.94524   0.00014   0.00002   0.00831   0.00680   1.95204
   A52        1.81158  -0.00010  -0.00003   0.00188   0.00241   1.81399
   A53        2.00340   0.00001   0.00000  -0.01413  -0.01374   1.98966
   A54        1.92302   0.00000   0.00001   0.00008   0.00045   1.92348
   A55        1.91990  -0.00007  -0.00001   0.00220   0.00275   1.92266
   A56        1.85475   0.00002   0.00000   0.00162   0.00132   1.85607
   A57        1.93597   0.00010   0.00000   0.00088   0.00088   1.93686
   A58        1.99849  -0.00003  -0.00003   0.00829   0.00711   2.00560
    D1       -0.70268   0.00013  -0.00037   0.11355   0.11318  -0.58949
    D2       -2.90738  -0.00001  -0.00033   0.08606   0.08551  -2.82187
    D3        1.39213   0.00021  -0.00037   0.11088   0.11064   1.50277
    D4        2.48717  -0.00003  -0.00039   0.11378   0.11323   2.60040
    D5        0.28247  -0.00018  -0.00035   0.08629   0.08556   0.36803
    D6       -1.70121   0.00005  -0.00039   0.11111   0.11069  -1.59052
    D7        0.06708  -0.00023  -0.00015  -0.00738  -0.00759   0.05949
    D8       -3.12159  -0.00005  -0.00013  -0.00789  -0.00795  -3.12955
    D9        0.06157   0.00014   0.00023  -0.00931  -0.00892   0.05265
   D10       -3.03242  -0.00007   0.00021  -0.00917  -0.00896  -3.04138
   D11       -1.01171  -0.00005  -0.00004  -0.01149  -0.01121  -1.02292
   D12       -3.10675   0.00007  -0.00003  -0.01412  -0.01383  -3.12057
   D13        1.11808   0.00021  -0.00005  -0.00198  -0.00177   1.11631
   D14        1.13533   0.00003  -0.00006   0.00510   0.00476   1.14009
   D15       -0.95970   0.00015  -0.00005   0.00248   0.00215  -0.95756
   D16       -3.01806   0.00029  -0.00008   0.01461   0.01420  -3.00386
   D17       -3.05420  -0.00032  -0.00005  -0.01258  -0.01262  -3.06682
   D18        1.13395  -0.00020  -0.00004  -0.01520  -0.01524   1.11872
   D19       -0.92441  -0.00005  -0.00006  -0.00307  -0.00318  -0.92758
   D20        1.63797   0.00010   0.00022  -0.11530  -0.11528   1.52268
   D21       -2.60846   0.00018   0.00022  -0.10603  -0.10557  -2.71403
   D22       -0.46273   0.00008   0.00028  -0.11717  -0.11667  -0.57940
   D23       -0.57883  -0.00023   0.00028  -0.14498  -0.14502  -0.72385
   D24        1.45793  -0.00016   0.00027  -0.13571  -0.13531   1.32262
   D25       -2.67953  -0.00025   0.00033  -0.14686  -0.14641  -2.82594
   D26       -2.69612   0.00009   0.00028  -0.13184  -0.13196  -2.82808
   D27       -0.65936   0.00016   0.00027  -0.12258  -0.12224  -0.78160
   D28        1.48637   0.00007   0.00033  -0.13372  -0.13334   1.35302
   D29        0.40858   0.00000  -0.00015   0.09356   0.09306   0.50164
   D30       -1.28505   0.00012  -0.00006   0.09271   0.09250  -1.19255
   D31       -3.01485  -0.00004  -0.00002   0.07991   0.07938  -2.93547
   D32        1.62701   0.00000   0.00006   0.04632   0.04599   1.67299
   D33       -1.70101   0.00003  -0.00013   0.09339   0.09343  -1.60758
   D34        2.88855   0.00015  -0.00004   0.09253   0.09287   2.98141
   D35        1.15874  -0.00001   0.00000   0.07974   0.07975   1.23849
   D36       -0.48258   0.00003   0.00008   0.04615   0.04636  -0.43623
   D37        2.53381  -0.00008  -0.00010   0.07681   0.07640   2.61021
   D38        0.84018   0.00004  -0.00001   0.07595   0.07584   0.91602
   D39       -0.88962  -0.00012   0.00003   0.06316   0.06272  -0.82691
   D40       -2.53095  -0.00008   0.00011   0.02957   0.02933  -2.50163
   D41       -0.26883  -0.00007  -0.00003  -0.04998  -0.05019  -0.31902
   D42        1.43193   0.00013   0.00013  -0.07600  -0.07580   1.35613
   D43       -2.01198  -0.00001   0.00000   0.00351   0.00351  -2.00847
   D44       -3.04472   0.00001   0.00021  -0.12177  -0.12086   3.11761
   D45       -2.43712  -0.00001   0.00018  -0.15917  -0.15871  -2.59582
   D46        1.77669  -0.00003   0.00018  -0.16445  -0.16405   1.61264
   D47       -0.23985   0.00001   0.00019  -0.16062  -0.16041  -0.40026
   D48       -0.74555  -0.00009   0.00017  -0.21488  -0.21466  -0.96021
   D49       -2.81493  -0.00011   0.00017  -0.22016  -0.22001  -3.03493
   D50        1.45172  -0.00007   0.00018  -0.21633  -0.21637   1.23535
   D51        2.09459  -0.00024   0.00004  -0.13645  -0.13625   1.95834
   D52        0.02522  -0.00025   0.00003  -0.14173  -0.14160  -0.11638
   D53       -1.99132  -0.00022   0.00004  -0.13790  -0.13796  -2.12929
   D54        0.30928  -0.00010  -0.00006  -0.08643  -0.08648   0.22280
   D55       -1.76009  -0.00012  -0.00007  -0.09172  -0.09183  -1.85192
   D56        2.50655  -0.00008  -0.00006  -0.08789  -0.08819   2.41836
   D57        1.53333   0.00010  -0.00004   0.10035   0.10099   1.63431
   D58        2.71808   0.00008   0.00015   0.05605   0.05687   2.77495
   D59       -1.84143   0.00000   0.00008   0.05494   0.05556  -1.78587
   D60       -0.18059   0.00010   0.00000   0.08396   0.08377  -0.09683
   D61       -0.72115   0.00002  -0.00012  -0.00984  -0.00995  -0.73110
   D62       -0.70254   0.00004  -0.00012   0.00413   0.00388  -0.69866
   D63       -2.92928  -0.00001  -0.00011  -0.01319  -0.01352  -2.94281
   D64        1.36251   0.00003  -0.00012  -0.01846  -0.01850   1.34402
   D65        2.45541  -0.00004  -0.00013  -0.00570  -0.00609   2.44932
   D66        2.47402  -0.00002  -0.00013   0.00827   0.00774   2.48176
   D67        0.24727  -0.00007  -0.00012  -0.00905  -0.00967   0.23761
   D68       -1.74411  -0.00003  -0.00014  -0.01432  -0.01464  -1.75875
   D69       -3.09372  -0.00002   0.00000   0.00388   0.00375  -3.08996
   D70        0.01271   0.00004   0.00001  -0.00018  -0.00005   0.01267
   D71        0.00728  -0.00004   0.00007  -0.06442  -0.06416  -0.05688
   D72       -3.09677  -0.00011   0.00006  -0.06001  -0.06005   3.12637
   D73       -1.07168   0.00000   0.00000  -0.01695  -0.01669  -1.08836
   D74        1.03496   0.00005   0.00000  -0.01618  -0.01592   1.01905
   D75        1.07351  -0.00003   0.00001  -0.00921  -0.00944   1.06407
   D76       -3.10303   0.00001   0.00001  -0.00844  -0.00867  -3.11170
   D77       -3.10859  -0.00004  -0.00001  -0.00902  -0.00906  -3.11764
   D78       -1.00195   0.00000   0.00000  -0.00825  -0.00829  -1.01024
   D79       -0.36648   0.00012   0.00011   0.07753   0.07750  -0.28898
   D80        1.63491   0.00008   0.00009   0.08474   0.08474   1.71966
   D81       -2.60911   0.00006   0.00009   0.08807   0.08828  -2.52083
   D82       -2.57412   0.00008   0.00011   0.07189   0.07186  -2.50226
   D83       -0.57272   0.00004   0.00010   0.07910   0.07910  -0.49362
   D84        1.46644   0.00002   0.00010   0.08243   0.08263   1.54907
   D85       -2.99791   0.00005   0.00012   0.06841   0.06830  -2.92961
   D86       -0.99651   0.00001   0.00010   0.07562   0.07554  -0.92097
   D87        1.04265  -0.00001   0.00011   0.07895   0.07908   1.12172
   D88        1.59073   0.00011   0.00013   0.07721   0.07707   1.66779
   D89       -2.69106   0.00007   0.00011   0.08442   0.08431  -2.60675
   D90       -0.65190   0.00005   0.00011   0.08775   0.08784  -0.56406
         Item               Value     Threshold  Converged?
 Maximum Force            0.000873     0.000450     NO 
 RMS     Force            0.000155     0.000300     YES
 Maximum Displacement     0.649935     0.001800     NO 
 RMS     Displacement     0.148489     0.001200     NO 
 Predicted change in Energy=-3.048688D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 20:04:37 2021, MaxMem=  4294967296 cpu:        85.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.484754   -0.693147    0.898611
      2          6           0       -2.820601   -0.086032   -0.451395
      3          6           0       -4.114148   -0.573639   -1.087220
      4          1           0       -4.119501   -1.648369   -1.238867
      5          1           0       -4.234676   -0.089140   -2.049649
      6          1           0       -4.977840   -0.296515   -0.489019
      7          7           0       -1.630253   -0.264895   -1.294859
      8          1           0       -2.898757    0.982109   -0.252749
      9          1           0       -1.653681   -1.165282   -1.757971
     10          1           0       -1.623738    0.434380   -2.023059
     11          8           0       -3.431769   -1.007459    1.733357
     12          1           0       -4.314706   -0.865410    1.384063
     13          8           0       -1.322926   -0.848185    1.239843
     14         29           0        0.015359   -0.139489   -0.103425
     15         17           0       -0.178628    2.246285    0.439040
     16          6           0        2.640888   -0.770655    0.474679
     17          6           0        2.755847   -0.613021   -1.022072
     18          6           0        4.006555    0.130367   -1.467963
     19          1           0        4.015878    1.147517   -1.086881
     20          1           0        4.032220    0.162792   -2.551788
     21          1           0        4.896093   -0.379009   -1.117358
     22          7           0        1.503555   -0.001021   -1.495966
     23          1           0        2.793933   -1.631839   -1.401409
     24          1           0        1.627338    0.995591   -1.622125
     25          1           0        1.255109   -0.373169   -2.400698
     26          8           0        3.743839   -1.081380    1.084723
     27          1           0        3.591754   -1.211452    2.027660
     28          8           0        1.574570   -0.654992    1.062198
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517860   0.000000
     3  C    2.571523   1.521611   0.000000
     4  H    2.855461   2.179025   1.085389   0.000000
     5  H    3.481277   2.134018   1.084221   1.761201   0.000000
     6  H    2.880679   2.167810   1.086557   1.768199   1.740938
     7  N    2.392673   1.469813   2.511608   2.848419   2.717281
     8  H    2.074491   1.089263   2.143331   3.063014   2.482156
     9  H    2.823300   2.057577   2.617986   2.565757   2.811529
    10  H    3.247895   2.042899   2.845002   3.343894   2.663039
    11  O    1.300935   2.448612   2.934195   3.117348   3.974809
    12  H    1.901068   2.491724   2.496516   2.744247   3.521275
    13  O    1.220787   2.384154   3.644382   3.821665   4.458160
    14  Cu   2.749760   2.857728   4.267221   4.545659   4.674732
    15  Cl   3.764264   3.634914   5.076393   5.789143   5.300878
    16  C    5.143728   5.581593   6.936055   7.029188   7.355955
    17  C    5.582056   5.630289   6.870417   6.956245   7.085039
    18  C    6.958157   6.905816   8.160050   8.321609   8.264649
    19  H    7.041907   6.975882   8.310218   8.603748   8.398088
    20  H    7.423533   7.171800   8.309669   8.453083   8.285962
    21  H    7.657657   7.750916   9.012393   9.105326   9.182817
    22  N    4.703153   4.449346   5.661586   5.865033   5.765555
    23  H    5.834019   5.900427   6.995720   6.915365   7.225059
    24  H    5.110309   4.724900   5.976059   6.337474   5.976841
    25  H    4.997440   4.526990   5.531215   5.644680   5.508325
    26  O    6.243456   6.814855   8.168422   8.219043   8.629341
    27  H    6.202205   6.966389   8.336079   8.385973   8.895900
    28  O    4.062798   4.683183   6.081787   6.221265   6.614463
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.443358   0.000000
     8  H    2.452200   2.061581   0.000000
     9  H    3.662653   1.012777   2.902963   0.000000
    10  H    3.759984   1.009605   2.249373   1.621754   0.000000
    11  O    2.799059   3.600966   2.861311   3.921209   4.411183
    12  H    2.066839   3.839730   2.845591   4.128360   4.532024
    13  O    4.080649   2.619043   2.839199   3.032628   3.518805
    14  Cu   5.010526   2.035505   3.126077   2.564267   2.588621
    15  Cl   5.509951   3.379297   3.078282   4.317571   3.381313
    16  C    7.694059   4.650774   5.855681   4.856313   5.087027
    17  C    7.758494   4.408341   5.925440   4.504494   4.613002
    18  C    9.047647   5.653300   7.062970   5.813869   5.665753
    19  H    9.128507   5.823827   6.966730   6.159813   5.761100
    20  H    9.254574   5.816045   7.348149   5.892655   5.687106
    21  H    9.894249   6.529756   7.959892   6.627831   6.632503
    22  N    6.565801   3.151321   4.678941   3.375246   3.201151
    23  H    7.938262   4.631772   6.368585   4.486210   4.916455
    24  H    6.825089   3.508252   4.728733   3.931019   3.323433
    25  H    6.519973   3.091911   4.868785   3.082466   3.013720
    26  O    8.897211   5.933795   7.083143   6.100915   6.384883
    27  H    8.978236   6.261346   7.220714   6.468981   6.805765
    28  O    6.743059   3.997347   4.941643   4.316868   4.575447
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.960084   0.000000
    13  O    2.171669   2.995303   0.000000
    14  Cu   4.001230   4.635628   2.024259   0.000000
    15  Cl   4.779648   5.261450   3.395062   2.454347   0.000000
    16  C    6.206248   7.015429   4.037736   2.761517   4.129512
    17  C    6.784878   7.473012   4.669898   2.928893   4.349899
    18  C    8.177516   8.852627   6.057487   4.226633   5.062561
    19  H    8.250159   8.919421   6.156241   4.315985   4.596696
    20  H    8.685798   9.285434   6.638985   4.713918   5.569312
    21  H    8.824671   9.556804   6.667287   4.990690   5.921768
    22  N    5.983216   6.549343   4.023846   2.042809   3.409454
    23  H    6.998285   7.673267   4.953671   3.410622   5.221419
    24  H    6.392656   6.914361   4.504934   2.488641   3.012333
    25  H    6.281685   6.752004   4.486139   2.620886   4.120832
    26  O    7.205245   8.066995   5.074501   4.024975   5.184208
    27  H    7.032646   7.940156   4.990661   4.298980   5.356812
    28  O    5.063410   5.901817   2.909358   2.013842   3.446656
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509413   0.000000
    18  C    2.539832   1.521748   0.000000
    19  H    2.829921   2.165958   1.086234   0.000000
    20  H    3.459282   2.138000   1.084614   1.765192   0.000000
    21  H    2.788174   2.155109   1.083358   1.762381   1.759948
    22  N    2.401938   1.472193   2.506602   2.792536   2.745130
    23  H    2.069968   1.087813   2.140152   3.052359   2.465243
    24  H    2.922926   2.054563   2.536346   2.452487   2.709480
    25  H    3.216546   2.051914   2.948559   3.414740   2.832389
    26  O    1.298155   2.373621   2.837879   3.123756   3.854263
    27  H    1.873552   3.218342   3.767216   3.930011   4.801448
    28  O    1.222944   2.396114   3.596256   3.718544   4.446315
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434462   0.000000
    23  H    2.463603   2.081726   0.000000
    24  H    3.581769   1.012164   2.883236   0.000000
    25  H    3.860538   1.009336   2.225041   1.618096   0.000000
    26  O    2.582667   3.584132   2.717753   4.015024   4.340910
    27  H    3.505053   4.271025   3.545667   4.695839   5.076709
    28  O    3.982354   2.641387   2.917266   3.151635   3.489001
                   26         27         28
    26  O    0.000000
    27  H    0.963939   0.000000
    28  O    2.210893   2.304516   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.49D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.543949    0.934203   -0.098545
      2          6           0        2.779598   -0.556099   -0.263972
      3          6           0        4.030379   -0.940982   -1.040318
      4          1           0        4.035212   -0.529490   -2.044668
      5          1           0        4.079286   -2.021829   -1.110425
      6          1           0        4.930891   -0.621671   -0.522896
      7          7           0        1.535292   -1.115035   -0.811369
      8          1           0        2.861394   -0.929202    0.756124
      9          1           0        1.534909   -1.060832   -1.822694
     10          1           0        1.471725   -2.094418   -0.574578
     11          8           0        3.549513    1.750252    0.025292
     12          1           0        4.404711    1.320802   -0.051986
     13          8           0        1.410106    1.381290   -0.029012
     14         29           0       -0.024744   -0.046289   -0.058141
     15         17           0        0.184179   -0.795865    2.269585
     16          6           0       -2.597811    0.939597   -0.240707
     17          6           0       -2.817855   -0.421062   -0.855945
     18          6           0       -4.103375   -1.099269   -0.405177
     19          1           0       -4.095705   -1.283929    0.665218
     20          1           0       -4.204513   -2.047026   -0.922783
     21          1           0       -4.961642   -0.482883   -0.644159
     22          7           0       -1.607241   -1.218819   -0.600311
     23          1           0       -2.872682   -0.230995   -1.925620
     24          1           0       -1.748769   -1.822395    0.199778
     25          1           0       -1.418738   -1.825932   -1.384300
     26          8           0       -3.652810    1.692867   -0.171672
     27          1           0       -3.434431    2.560445    0.187211
     28          8           0       -1.494407    1.318104    0.126475
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9437389      0.2961227      0.2852513
 Leave Link  202 at Wed Jul  7 20:04:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1566.5923852690 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2178
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.26D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       5.88%
 GePol: Cavity surface area                          =    295.766 Ang**2
 GePol: Cavity volume                                =    305.211 Ang**3
 Leave Link  301 at Wed Jul  7 20:04:37 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.31D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.98D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 20:04:39 2021, MaxMem=  4294967296 cpu:        25.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 20:04:39 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995706    0.092537    0.001206   -0.002273 Ang=  10.62 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05207365091    
 Leave Link  401 at Wed Jul  7 20:05:09 2021, MaxMem=  4294967296 cpu:       354.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14231052.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2167.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.72D-15 for   1731   1516.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2167.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.55D-10 for   1711   1541.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.44D-15 for    128.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1697     22.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    368.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.29D-16 for   2169   2141.
 E= -2747.53414948533    
 DIIS: error= 8.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.53414948533     IErMin= 1 ErrMin= 8.96D-03
 ErrMax= 8.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-01 BMatP= 1.79D-01
 IDIUse=3 WtCom= 9.10D-01 WtEn= 8.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.26D-03 MaxDP=5.62D-01              OVMax= 3.46D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.14D-03    CP:  1.02D+00
 E= -2747.58701486972     Delta-E=       -0.052865384395 Rises=F Damp=F
 DIIS: error= 8.80D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58701486972     IErMin= 2 ErrMin= 8.80D-04
 ErrMax= 8.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-03 BMatP= 1.79D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.80D-03
 Coeff-Com: -0.100D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.991D-01 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=8.26D-04 MaxDP=8.05D-02 DE=-5.29D-02 OVMax= 8.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.91D-04    CP:  1.02D+00  1.11D+00
 E= -2747.58900997907     Delta-E=       -0.001995109348 Rises=F Damp=F
 DIIS: error= 3.18D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58900997907     IErMin= 3 ErrMin= 3.18D-04
 ErrMax= 3.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-04 BMatP= 4.18D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03
 Coeff-Com: -0.439D-01 0.354D+00 0.690D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.438D-01 0.353D+00 0.691D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.47D-04 MaxDP=3.30D-02 DE=-2.00D-03 OVMax= 3.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.70D-04    CP:  1.01D+00  1.14D+00  8.45D-01
 E= -2747.58919186676     Delta-E=       -0.000181887692 Rises=F Damp=F
 DIIS: error= 1.77D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58919186676     IErMin= 4 ErrMin= 1.77D-04
 ErrMax= 1.77D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-04 BMatP= 9.97D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
 Coeff-Com: -0.131D-02-0.511D-01 0.339D+00 0.713D+00
 Coeff-En:   0.000D+00 0.000D+00 0.218D-01 0.978D+00
 Coeff:     -0.131D-02-0.510D-01 0.339D+00 0.714D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.34D-04 MaxDP=3.06D-02 DE=-1.82D-04 OVMax= 2.01D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.32D-05    CP:  1.02D+00  1.13D+00  1.00D+00  6.36D-01
 E= -2747.58925152846     Delta-E=       -0.000059661696 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58925152846     IErMin= 5 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 2.94D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com:  0.186D-02-0.480D-01 0.139D+00 0.371D+00 0.536D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.186D-02-0.480D-01 0.139D+00 0.370D+00 0.537D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.61D-05 MaxDP=1.56D-02 DE=-5.97D-05 OVMax= 1.05D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.48D-05    CP:  1.02D+00  1.13D+00  1.01D+00  7.71D-01  6.47D-01
 E= -2747.58926076566     Delta-E=       -0.000009237202 Rises=F Damp=F
 DIIS: error= 1.16D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58926076566     IErMin= 6 ErrMin= 1.16D-04
 ErrMax= 1.16D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-06 BMatP= 3.43D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03
 Coeff-Com:  0.666D-03-0.144D-02-0.356D-01-0.552D-01 0.135D+00 0.956D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.665D-03-0.144D-02-0.355D-01-0.551D-01 0.135D+00 0.956D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.14D-05 MaxDP=4.40D-03 DE=-9.24D-06 OVMax= 1.88D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  1.02D+00  1.13D+00  1.03D+00  7.69D-01  8.81D-01
                    CP:  1.42D+00
 E= -2747.58926977316     Delta-E=       -0.000009007501 Rises=F Damp=F
 DIIS: error= 1.06D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58926977316     IErMin= 7 ErrMin= 1.06D-04
 ErrMax= 1.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-06 BMatP= 6.20D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
 Coeff-Com: -0.328D-03 0.123D-01-0.442D-01-0.106D+00-0.104D+00 0.222D+00
 Coeff-Com:  0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.328D-03 0.123D-01-0.441D-01-0.106D+00-0.104D+00 0.222D+00
 Coeff:      0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.40D-05 MaxDP=2.94D-03 DE=-9.01D-06 OVMax= 2.08D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.02D+00  1.13D+00  1.03D+00  8.04D-01  9.74D-01
                    CP:  2.08D+00  1.79D+00
 E= -2747.58927827843     Delta-E=       -0.000008505272 Rises=F Damp=F
 DIIS: error= 9.67D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58927827843     IErMin= 8 ErrMin= 9.67D-05
 ErrMax= 9.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 4.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.734D-03 0.791D-02 0.649D-02-0.727D-02-0.155D+00-0.697D+00
 Coeff-Com:  0.509D+00 0.134D+01
 Coeff:     -0.734D-03 0.791D-02 0.649D-02-0.727D-02-0.155D+00-0.697D+00
 Coeff:      0.509D+00 0.134D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.60D-05 MaxDP=5.16D-03 DE=-8.51D-06 OVMax= 3.63D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.48D-05    CP:  1.02D+00  1.13D+00  1.04D+00  8.35D-01  1.20D+00
                    CP:  3.00D+00  3.00D+00  2.35D+00
 E= -2747.58929073529     Delta-E=       -0.000012456856 Rises=F Damp=F
 DIIS: error= 7.64D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58929073529     IErMin= 9 ErrMin= 7.64D-05
 ErrMax= 7.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-06 BMatP= 3.22D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-03-0.179D-01 0.715D-01 0.169D+00 0.147D+00-0.584D+00
 Coeff-Com: -0.159D+01 0.402D+00 0.240D+01
 Coeff:      0.303D-03-0.179D-01 0.715D-01 0.169D+00 0.147D+00-0.584D+00
 Coeff:     -0.159D+01 0.402D+00 0.240D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.36D-04 MaxDP=1.27D-02 DE=-1.25D-05 OVMax= 8.77D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.08D-04    CP:  1.02D+00  1.13D+00  1.06D+00  9.31D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58930923740     Delta-E=       -0.000018502116 Rises=F Damp=F
 DIIS: error= 3.13D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58930923740     IErMin=10 ErrMin= 3.13D-05
 ErrMax= 3.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 2.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-03-0.115D-01 0.287D-01 0.800D-01 0.125D+00 0.284D-01
 Coeff-Com: -0.954D+00-0.319D+00 0.108D+01 0.944D+00
 Coeff:      0.445D-03-0.115D-01 0.287D-01 0.800D-01 0.125D+00 0.284D-01
 Coeff:     -0.954D+00-0.319D+00 0.108D+01 0.944D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.99D-05 MaxDP=5.63D-03 DE=-1.85D-05 OVMax= 3.86D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  1.02D+00  1.13D+00  1.07D+00  9.79D-01  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
 E= -2747.58931206551     Delta-E=       -0.000002828102 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58931206551     IErMin=11 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-08 BMatP= 5.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.414D-04 0.703D-03-0.679D-02-0.128D-01 0.245D-02 0.110D+00
 Coeff-Com:  0.764D-01-0.132D+00-0.211D+00 0.202D+00 0.971D+00
 Coeff:      0.414D-04 0.703D-03-0.679D-02-0.128D-01 0.245D-02 0.110D+00
 Coeff:      0.764D-01-0.132D+00-0.211D+00 0.202D+00 0.971D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=1.35D-03 DE=-2.83D-06 OVMax= 8.97D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.04D-06    CP:  1.02D+00  1.13D+00  1.07D+00  9.87D-01  1.93D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.15D+00
 E= -2747.58931229897     Delta-E=       -0.000000233459 Rises=F Damp=F
 DIIS: error= 8.83D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58931229897     IErMin=12 ErrMin= 8.83D-06
 ErrMax= 8.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-08 BMatP= 8.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-04 0.203D-02-0.642D-02-0.167D-01-0.152D-01 0.207D-01
 Coeff-Com:  0.183D+00-0.938D-03-0.230D+00-0.916D-01 0.320D+00 0.835D+00
 Coeff:     -0.569D-04 0.203D-02-0.642D-02-0.167D-01-0.152D-01 0.207D-01
 Coeff:      0.183D+00-0.938D-03-0.230D+00-0.916D-01 0.320D+00 0.835D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.93D-06 MaxDP=4.78D-04 DE=-2.33D-07 OVMax= 2.54D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  1.02D+00  1.13D+00  1.07D+00  9.85D-01  1.95D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.19D+00  1.49D+00
 E= -2747.58931236403     Delta-E=       -0.000000065069 Rises=F Damp=F
 DIIS: error= 8.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58931236403     IErMin=13 ErrMin= 8.18D-06
 ErrMax= 8.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-08 BMatP= 4.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-04-0.125D-03 0.186D-02 0.319D-02 0.544D-03-0.372D-01
 Coeff-Com: -0.968D-02 0.318D-01 0.597D-01-0.696D-01-0.279D+00 0.125D+00
 Coeff-Com:  0.117D+01
 Coeff:     -0.158D-04-0.125D-03 0.186D-02 0.319D-02 0.544D-03-0.372D-01
 Coeff:     -0.968D-02 0.318D-01 0.597D-01-0.696D-01-0.279D+00 0.125D+00
 Coeff:      0.117D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=3.76D-04 DE=-6.51D-08 OVMax= 1.75D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.61D-06    CP:  1.02D+00  1.13D+00  1.07D+00  9.83D-01  1.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.21D+00  1.86D+00  1.31D+00
 E= -2747.58931242467     Delta-E=       -0.000000060633 Rises=F Damp=F
 DIIS: error= 6.98D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58931242467     IErMin=14 ErrMin= 6.98D-06
 ErrMax= 6.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 2.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-04-0.130D-02 0.374D-02 0.111D-01 0.726D-02-0.449D-02
 Coeff-Com: -0.127D+00 0.774D-02 0.142D+00 0.690D-01-0.211D+00-0.693D+00
 Coeff-Com: -0.125D+00 0.192D+01
 Coeff:      0.378D-04-0.130D-02 0.374D-02 0.111D-01 0.726D-02-0.449D-02
 Coeff:     -0.127D+00 0.774D-02 0.142D+00 0.690D-01-0.211D+00-0.693D+00
 Coeff:     -0.125D+00 0.192D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.04D-06 MaxDP=4.98D-04 DE=-6.06D-08 OVMax= 3.43D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.02D+00  1.13D+00  1.07D+00  9.84D-01  1.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.28D+00  2.27D+00  1.42D+00  3.00D+00
 E= -2747.58931250871     Delta-E=       -0.000000084037 Rises=F Damp=F
 DIIS: error= 4.60D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58931250871     IErMin=15 ErrMin= 4.60D-06
 ErrMax= 4.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.60D-09 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.221D-04-0.271D-03-0.547D-03 0.122D-02 0.746D-04 0.341D-01
 Coeff-Com: -0.434D-01-0.105D-01-0.378D-02 0.792D-01 0.123D+00-0.503D+00
 Coeff-Com: -0.114D+01 0.116D+01 0.130D+01
 Coeff:      0.221D-04-0.271D-03-0.547D-03 0.122D-02 0.746D-04 0.341D-01
 Coeff:     -0.434D-01-0.105D-01-0.378D-02 0.792D-01 0.123D+00-0.503D+00
 Coeff:     -0.114D+01 0.116D+01 0.130D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.89D-06 MaxDP=5.76D-04 DE=-8.40D-08 OVMax= 4.20D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.90D-06    CP:  1.02D+00  1.13D+00  1.06D+00  9.83D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.32D+00  2.73D+00  2.01D+00  3.00D+00  1.77D+00
 E= -2747.58931256333     Delta-E=       -0.000000054627 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58931256333     IErMin=16 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-09 BMatP= 9.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.478D-05 0.410D-03-0.187D-02-0.394D-02-0.279D-02 0.204D-01
 Coeff-Com:  0.279D-01-0.767D-02-0.600D-01 0.130D-01 0.150D+00 0.113D-01
 Coeff-Com: -0.566D+00-0.172D+00 0.704D+00 0.888D+00
 Coeff:     -0.478D-05 0.410D-03-0.187D-02-0.394D-02-0.279D-02 0.204D-01
 Coeff:      0.279D-01-0.767D-02-0.600D-01 0.130D-01 0.150D+00 0.113D-01
 Coeff:     -0.566D+00-0.172D+00 0.704D+00 0.888D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=2.73D-04 DE=-5.46D-08 OVMax= 2.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.82D-07    CP:  1.02D+00  1.13D+00  1.06D+00  9.83D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.34D+00  2.87D+00  2.45D+00  3.00D+00  2.16D+00
                    CP:  1.51D+00
 E= -2747.58931257299     Delta-E=       -0.000000009659 Rises=F Damp=F
 DIIS: error= 3.61D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58931257299     IErMin=17 ErrMin= 3.61D-07
 ErrMax= 3.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 2.89D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.297D-05 0.817D-04-0.176D-03-0.606D-03-0.363D-03-0.171D-02
 Coeff-Com:  0.876D-02-0.613D-03-0.644D-02-0.858D-02 0.657D-02 0.958D-01
 Coeff-Com:  0.118D+00-0.253D+00-0.134D+00 0.140D+00 0.104D+01
 Coeff:     -0.297D-05 0.817D-04-0.176D-03-0.606D-03-0.363D-03-0.171D-02
 Coeff:      0.876D-02-0.613D-03-0.644D-02-0.858D-02 0.657D-02 0.958D-01
 Coeff:      0.118D+00-0.253D+00-0.134D+00 0.140D+00 0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.84D-07 MaxDP=9.77D-05 DE=-9.66D-09 OVMax= 4.81D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.21D-07    CP:  1.02D+00  1.13D+00  1.06D+00  9.83D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.35D+00  2.83D+00  2.41D+00  3.00D+00  2.33D+00
                    CP:  1.68D+00  1.32D+00
 E= -2747.58931257355     Delta-E=       -0.000000000556 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58931257355     IErMin=18 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 2.61D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-06-0.184D-04 0.123D-03 0.260D-03-0.445D-04-0.202D-02
 Coeff-Com: -0.101D-02 0.123D-02 0.390D-02-0.350D-02-0.135D-01 0.226D-01
 Coeff-Com:  0.895D-01-0.408D-01-0.109D+00-0.700D-01 0.223D+00 0.900D+00
 Coeff:     -0.413D-06-0.184D-04 0.123D-03 0.260D-03-0.445D-04-0.202D-02
 Coeff:     -0.101D-02 0.123D-02 0.390D-02-0.350D-02-0.135D-01 0.226D-01
 Coeff:      0.895D-01-0.408D-01-0.109D+00-0.700D-01 0.223D+00 0.900D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.72D-07 MaxDP=4.91D-05 DE=-5.56D-10 OVMax= 6.73D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.35D-08    CP:  1.02D+00  1.13D+00  1.06D+00  9.83D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.35D+00  2.81D+00  2.42D+00  3.00D+00  2.35D+00
                    CP:  1.71D+00  1.50D+00  1.29D+00
 E= -2747.58931257355     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 4.07D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58931257355     IErMin=19 ErrMin= 4.07D-08
 ErrMax= 4.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-12 BMatP= 4.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.693D-06-0.275D-04 0.849D-04 0.254D-03 0.494D-04-0.114D-03
 Coeff-Com: -0.284D-02 0.795D-03 0.283D-02 0.108D-02-0.584D-02-0.163D-01
 Coeff-Com: -0.312D-02 0.458D-01 0.284D-02-0.447D-01-0.169D+00 0.193D+00
 Coeff-Com:  0.995D+00
 Coeff:      0.693D-06-0.275D-04 0.849D-04 0.254D-03 0.494D-04-0.114D-03
 Coeff:     -0.284D-02 0.795D-03 0.283D-02 0.108D-02-0.584D-02-0.163D-01
 Coeff:     -0.312D-02 0.458D-01 0.284D-02-0.447D-01-0.169D+00 0.193D+00
 Coeff:      0.995D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=2.07D-05 DE=-5.46D-12 OVMax= 1.65D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.02D+00  1.13D+00  1.06D+00  9.83D-01  1.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.35D+00  2.80D+00  2.42D+00  3.00D+00  2.36D+00
                    CP:  1.72D+00  1.58D+00  1.41D+00  1.49D+00
 E= -2747.58931257353     Delta-E=        0.000000000020 Rises=F Damp=F
 DIIS: error= 2.97D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58931257355     IErMin=20 ErrMin= 2.97D-08
 ErrMax= 2.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-12 BMatP= 9.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-07 0.131D-05-0.999D-05-0.143D-04-0.174D-04 0.258D-03
 Coeff-Com: -0.129D-03 0.149D-03-0.379D-03 0.410D-03 0.806D-03-0.638D-02
 Coeff-Com: -0.144D-01 0.154D-01 0.178D-01 0.215D-02-0.731D-01-0.102D+00
 Coeff-Com:  0.236D+00 0.923D+00
 Coeff:      0.350D-07 0.131D-05-0.999D-05-0.143D-04-0.174D-04 0.258D-03
 Coeff:     -0.129D-03 0.149D-03-0.379D-03 0.410D-03 0.806D-03-0.638D-02
 Coeff:     -0.144D-01 0.154D-01 0.178D-01 0.215D-02-0.731D-01-0.102D+00
 Coeff:      0.236D+00 0.923D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=1.43D-06 DE= 2.00D-11 OVMax= 5.92D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58931257350     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 2.62D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58931257355     IErMin=20 ErrMin= 2.62D-08
 ErrMax= 2.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-13 BMatP= 2.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.461D-05-0.174D-04-0.548D-04 0.238D-04 0.421D-04 0.578D-03
 Coeff-Com: -0.295D-03-0.542D-03-0.813D-04 0.158D-02 0.272D-02-0.172D-02
 Coeff-Com: -0.876D-02 0.225D-02 0.117D-01 0.334D-01-0.650D-01-0.230D+00
 Coeff-Com:  0.152D+00 0.110D+01
 Coeff:      0.461D-05-0.174D-04-0.548D-04 0.238D-04 0.421D-04 0.578D-03
 Coeff:     -0.295D-03-0.542D-03-0.813D-04 0.158D-02 0.272D-02-0.172D-02
 Coeff:     -0.876D-02 0.225D-02 0.117D-01 0.334D-01-0.650D-01-0.230D+00
 Coeff:      0.152D+00 0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.65D-08 MaxDP=2.37D-06 DE= 3.09D-11 OVMax= 6.73D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.00D+00
 E= -2747.58931257354     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58931257355     IErMin=20 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-13 BMatP= 7.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05-0.867D-06 0.578D-05-0.675D-04 0.909D-04-0.104D-03
 Coeff-Com:  0.925D-04-0.131D-03-0.139D-03 0.244D-02 0.503D-02-0.589D-02
 Coeff-Com: -0.621D-02-0.787D-03 0.265D-01 0.350D-01-0.918D-01-0.314D+00
 Coeff-Com:  0.121D-01 0.134D+01
 Coeff:      0.124D-05-0.867D-06 0.578D-05-0.675D-04 0.909D-04-0.104D-03
 Coeff:      0.925D-04-0.131D-03-0.139D-03 0.244D-02 0.503D-02-0.589D-02
 Coeff:     -0.621D-02-0.787D-03 0.265D-01 0.350D-01-0.918D-01-0.314D+00
 Coeff:      0.121D-01 0.134D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.07D-08 MaxDP=2.37D-06 DE=-3.64D-11 OVMax= 7.91D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  1.50D+00
 E= -2747.58931257362     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58931257362     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 3.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.783D-05-0.357D-04 0.554D-04-0.154D-03 0.181D-03 0.577D-06
 Coeff-Com:  0.201D-04-0.426D-03-0.168D-02-0.119D-02 0.518D-02 0.146D-02
 Coeff-Com: -0.434D-02-0.230D-01 0.142D-01 0.130D+00 0.381D-01-0.490D+00
 Coeff-Com: -0.437D+00 0.177D+01
 Coeff:      0.783D-05-0.357D-04 0.554D-04-0.154D-03 0.181D-03 0.577D-06
 Coeff:      0.201D-04-0.426D-03-0.168D-02-0.119D-02 0.518D-02 0.146D-02
 Coeff:     -0.434D-02-0.230D-01 0.142D-01 0.130D+00 0.381D-01-0.490D+00
 Coeff:     -0.437D+00 0.177D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.51D-06 DE=-8.09D-11 OVMax= 9.45D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.00D+00  1.61D+00  1.55D+00
 E= -2747.58931257357     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 1.30D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58931257362     IErMin=20 ErrMin= 1.30D-08
 ErrMax= 1.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-14 BMatP= 1.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.887D-05 0.197D-04-0.395D-04 0.105D-04-0.115D-04 0.886D-04
 Coeff-Com:  0.116D-03-0.116D-02-0.253D-02 0.262D-02 0.302D-02 0.806D-03
 Coeff-Com: -0.105D-01-0.182D-01 0.339D-01 0.150D+00 0.500D-01-0.654D+00
 Coeff-Com: -0.186D+00 0.163D+01
 Coeff:      0.887D-05 0.197D-04-0.395D-04 0.105D-04-0.115D-04 0.886D-04
 Coeff:      0.116D-03-0.116D-02-0.253D-02 0.262D-02 0.302D-02 0.806D-03
 Coeff:     -0.105D-01-0.182D-01 0.339D-01 0.150D+00 0.500D-01-0.654D+00
 Coeff:     -0.186D+00 0.163D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.47D-08 MaxDP=1.80D-06 DE= 5.00D-11 OVMax= 8.82D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.80D-09    CP:  1.00D+00  1.83D+00  2.12D+00  1.60D+00
 E= -2747.58931257349     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 8.11D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58931257362     IErMin=20 ErrMin= 8.11D-09
 ErrMax= 8.11D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-14 BMatP= 9.82D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-04 0.527D-04-0.182D-04-0.524D-05-0.132D-04 0.110D-03
 Coeff-Com:  0.247D-03 0.174D-03-0.944D-03-0.235D-03 0.801D-03 0.543D-02
 Coeff-Com: -0.197D-02-0.355D-01-0.162D-01 0.165D+00 0.188D+00-0.770D+00
 Coeff-Com: -0.113D+00 0.158D+01
 Coeff:     -0.358D-04 0.527D-04-0.182D-04-0.524D-05-0.132D-04 0.110D-03
 Coeff:      0.247D-03 0.174D-03-0.944D-03-0.235D-03 0.801D-03 0.543D-02
 Coeff:     -0.197D-02-0.355D-01-0.162D-01 0.165D+00 0.188D+00-0.770D+00
 Coeff:     -0.113D+00 0.158D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=1.86D-06 DE= 7.82D-11 OVMax= 7.29D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.50D-09    CP:  1.00D+00  2.17D+00  2.62D+00  1.87D+00  2.03D+00
 E= -2747.58931257361     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 4.03D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58931257362     IErMin=20 ErrMin= 4.03D-09
 ErrMax= 4.03D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 4.44D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-8.46D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.58D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.97D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.05D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com:  0.450D-04 0.454D-03 0.544D-03-0.136D-02-0.553D-03 0.701D-03
 Coeff-Com:  0.540D-02-0.135D-02-0.317D-01-0.396D-01 0.823D-01 0.279D+00
 Coeff-Com: -0.244D+00-0.680D+00 0.464D+00 0.117D+01
 Coeff:      0.450D-04 0.454D-03 0.544D-03-0.136D-02-0.553D-03 0.701D-03
 Coeff:      0.540D-02-0.135D-02-0.317D-01-0.396D-01 0.823D-01 0.279D+00
 Coeff:     -0.244D+00-0.680D+00 0.464D+00 0.117D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.61D-09 MaxDP=7.42D-07 DE=-1.19D-10 OVMax= 4.64D-07

 Error on total polarization charges =  0.01474
 SCF Done:  E(UBHandHLYP) =  -2747.58931257     A.U. after   26 cycles
            NFock= 26  Conv=0.76D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739166756296D+03 PE=-9.640370440527D+03 EE= 2.587021986388D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 20:11:24 2021, MaxMem=  4294967296 cpu:      4696.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18059451D+03


 **** Warning!!: The largest beta MO coefficient is  0.17859849D+03

 Leave Link  801 at Wed Jul  7 20:11:24 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 20:11:27 2021, MaxMem=  4294967296 cpu:        34.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 20:11:27 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 20:17:47 2021, MaxMem=  4294967296 cpu:      4597.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.99D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D+01 7.26D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.67D-01 7.23D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.96D-03 4.13D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.24D-05 7.68D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.80D-07 4.64D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-09 3.82D-06.
     30 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.89D-11 2.95D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.57D-13 1.69D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.75D-15 3.71D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-15 6.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.31 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 20:42:55 2021, MaxMem=  4294967296 cpu:     18998.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Wed Jul  7 20:43:15 2021, MaxMem=  4294967296 cpu:       246.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 20:43:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 20:47:41 2021, MaxMem=  4294967296 cpu:      3348.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 4.98761379D-01-1.60713467D+00-5.19069505D+00
 Polarizability= 1.84346114D+02-1.04054957D+00 1.47381688D+02
                 1.83648304D+00 3.34888498D+00 1.37196082D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000415148    0.000510632   -0.000306038
      2        6          -0.000201956    0.000514099    0.000162347
      3        6           0.000225132   -0.000012502    0.000333746
      4        1           0.000748118   -0.000381796    0.000366318
      5        1          -0.000215097    0.000014268   -0.000025674
      6        1          -0.000224116   -0.000046783   -0.000431631
      7        7           0.000085029   -0.000560162   -0.000228988
      8        1          -0.000039307   -0.000258308    0.000430250
      9        1          -0.000498324    0.000549950   -0.000108515
     10        1           0.000005113    0.000150343   -0.000281489
     11        8           0.000119925    0.000074914   -0.000074144
     12        1           0.000281877   -0.000459523    0.000167449
     13        8          -0.000629409   -0.000141180   -0.000227804
     14       29           0.000761842    0.000157360    0.000444081
     15       17           0.000076291   -0.000068716   -0.000028649
     16        6          -0.000220305   -0.000010043    0.000032646
     17        6           0.000293147    0.000306449    0.000081695
     18        6          -0.000094308    0.000090336    0.000108382
     19        1          -0.000243463   -0.000103898    0.000070155
     20        1          -0.000004862    0.000021312    0.000083493
     21        1           0.000006352   -0.000084965    0.000001457
     22        7          -0.000269718    0.000130518   -0.000325489
     23        1          -0.000342275   -0.000315020   -0.000281733
     24        1           0.000284722   -0.000006987   -0.000107652
     25        1           0.000397721   -0.000116458    0.000171078
     26        8          -0.000101986   -0.000073120   -0.000139409
     27        1          -0.000006336    0.000052302   -0.000034100
     28        8           0.000221341    0.000066979    0.000148217
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000761842 RMS     0.000274242
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 20:47:42 2021, MaxMem=  4294967296 cpu:        11.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001404691 RMS     0.000269463
 Search for a local minimum.
 Step number  18 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26946D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.70D-04 DEPred=-3.05D-04 R=-5.58D-01
 Trust test=-5.58D-01 RLast= 8.55D-01 DXMaxT set to 3.75D-01
 ITU= -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.59241.
 Iteration  1 RMS(Cart)=  0.08795453 RMS(Int)=  0.00243297
 Iteration  2 RMS(Cart)=  0.00466887 RMS(Int)=  0.00013031
 Iteration  3 RMS(Cart)=  0.00000346 RMS(Int)=  0.00013029
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00013029
 ITry= 1 IFail=0 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86834  -0.00041  -0.00091   0.00000  -0.00104   2.86730
    R2        2.45841  -0.00015   0.00013   0.00000   0.00013   2.45854
    R3        2.30695  -0.00039  -0.00049   0.00000  -0.00067   2.30628
    R4        2.87543  -0.00043   0.00145   0.00000   0.00145   2.87688
    R5        2.77754   0.00035   0.00011   0.00000   0.00021   2.77775
    R6        2.05841  -0.00016  -0.00063   0.00000  -0.00063   2.05778
    R7        2.05109   0.00032   0.00057   0.00000   0.00057   2.05166
    R8        2.04888   0.00006  -0.00008   0.00000  -0.00008   2.04881
    R9        2.05329  -0.00007  -0.00062   0.00000  -0.00062   2.05268
   R10        1.91387  -0.00043  -0.00067   0.00000  -0.00067   1.91321
   R11        1.90788   0.00031  -0.00009   0.00000  -0.00009   1.90778
   R12        3.84655   0.00051   0.01275   0.00000   0.01292   3.85946
   R13        1.81430  -0.00038  -0.00047   0.00000  -0.00047   1.81383
   R14        3.82530   0.00008  -0.01731   0.00000  -0.01734   3.80795
   R15        4.63804  -0.00008  -0.01081   0.00000  -0.01081   4.62724
   R16        3.86035   0.00036  -0.00318   0.00000  -0.00317   3.85718
   R17        3.80561   0.00003   0.01265   0.00000   0.01261   3.81822
   R18        2.85238  -0.00025  -0.00046   0.00000  -0.00044   2.85194
   R19        2.45316  -0.00017   0.00021   0.00000   0.00021   2.45337
   R20        2.31103  -0.00040  -0.00046   0.00000  -0.00048   2.31055
   R21        2.87569  -0.00040  -0.00082   0.00000  -0.00082   2.87487
   R22        4.04023  -0.00009   0.00111   0.00000   0.00111   4.04134
   R23        2.78204  -0.00028  -0.00042   0.00000  -0.00038   2.78166
   R24        2.05567   0.00039   0.00081   0.00000   0.00081   2.05648
   R25        2.05268  -0.00009  -0.00010   0.00000  -0.00010   2.05258
   R26        2.04962   0.00005  -0.00010   0.00000  -0.00010   2.04952
   R27        2.04725   0.00006   0.00009   0.00000   0.00009   2.04734
   R28        1.91271   0.00003   0.00038   0.00000   0.00038   1.91309
   R29        1.90737  -0.00020  -0.00005   0.00000  -0.00005   1.90731
   R30        1.82158  -0.00003  -0.00007   0.00000  -0.00007   1.82151
    A1        2.10164   0.00078  -0.00343   0.00000  -0.00353   2.09811
    A2        2.10596  -0.00017   0.00512   0.00000   0.00533   2.11129
    A3        2.07460  -0.00060  -0.00169   0.00000  -0.00180   2.07280
    A4        2.01704  -0.00019  -0.01191   0.00000  -0.01205   2.00499
    A5        1.85723   0.00028   0.00629   0.00000   0.00673   1.86396
    A6        1.81925  -0.00019   0.00234   0.00000   0.00230   1.82154
    A7        1.99291  -0.00064  -0.00969   0.00000  -0.00986   1.98305
    A8        1.90651   0.00054   0.00534   0.00000   0.00539   1.91191
    A9        1.85677   0.00027   0.01011   0.00000   0.01009   1.86686
   A10        1.96047  -0.00140  -0.01055   0.00000  -0.01056   1.94991
   A11        1.89888   0.00037   0.00145   0.00000   0.00146   1.90034
   A12        1.94332   0.00084   0.00875   0.00000   0.00875   1.95207
   A13        1.89432   0.00040   0.00330   0.00000   0.00330   1.89762
   A14        1.90238   0.00026  -0.00330   0.00000  -0.00332   1.89907
   A15        1.86123  -0.00042   0.00084   0.00000   0.00086   1.86209
   A16        1.93035  -0.00036  -0.00402   0.00000  -0.00421   1.92614
   A17        1.91224   0.00032   0.00175   0.00000   0.00146   1.91370
   A18        1.88741  -0.00025   0.01410   0.00000   0.01487   1.90227
   A19        1.86094  -0.00016  -0.00364   0.00000  -0.00349   1.85746
   A20        1.91891   0.00026  -0.00590   0.00000  -0.00613   1.91278
   A21        1.95443   0.00019  -0.00290   0.00000  -0.00307   1.95136
   A22        1.98260   0.00032  -0.00139   0.00000  -0.00139   1.98121
   A23        1.98149   0.00037   0.01088   0.00000   0.01129   1.99278
   A24        1.40236  -0.00014   0.00366   0.00000   0.00379   1.40614
   A25        1.69649   0.00015   0.01461   0.00000   0.01455   1.71104
   A26        1.76617   0.00011   0.00478   0.00000   0.00483   1.77100
   A27        2.82073  -0.00025  -0.04144   0.00000  -0.04144   2.77929
   A28        1.71267   0.00014   0.00141   0.00000   0.00147   1.71414
   A29        2.84975  -0.00020   0.00694   0.00000   0.00706   2.85681
   A30        1.60897  -0.00001  -0.01099   0.00000  -0.01184   1.59713
   A31        1.71364   0.00005  -0.01154   0.00000  -0.01157   1.70206
   A32        1.75391   0.00008   0.02795   0.00000   0.02792   1.78183
   A33        1.41807  -0.00008  -0.00503   0.00000  -0.00468   1.41339
   A34        2.01117  -0.00012   0.00021   0.00000   0.00010   2.01127
   A35        2.13284   0.00010  -0.00101   0.00000  -0.00078   2.13206
   A36        2.13849   0.00001   0.00088   0.00000   0.00076   2.13925
   A37        1.98686  -0.00015  -0.00129   0.00000  -0.00134   1.98553
   A38        2.48627  -0.00016  -0.00149   0.00000  -0.00150   2.48476
   A39        1.87321   0.00014  -0.00285   0.00000  -0.00266   1.87055
   A40        1.82414   0.00007   0.00241   0.00000   0.00236   1.82650
   A41        1.98420   0.00001   0.00078   0.00000   0.00066   1.98486
   A42        1.90347   0.00014   0.00344   0.00000   0.00348   1.90695
   A43        1.69780  -0.00001  -0.00131   0.00000  -0.00145   1.69635
   A44        1.64030   0.00010   0.00569   0.00000   0.00573   1.64603
   A45        1.88270  -0.00021  -0.00251   0.00000  -0.00250   1.88021
   A46        1.94089  -0.00037  -0.00167   0.00000  -0.00167   1.93921
   A47        1.92872  -0.00006  -0.00011   0.00000  -0.00011   1.92861
   A48        1.89904   0.00011  -0.00026   0.00000  -0.00026   1.89878
   A49        1.89620   0.00020   0.00058   0.00000   0.00058   1.89678
   A50        1.89444  -0.00004   0.00010   0.00000   0.00011   1.89454
   A51        1.95204  -0.00017  -0.00403   0.00000  -0.00366   1.94838
   A52        1.81399   0.00015  -0.00143   0.00000  -0.00156   1.81242
   A53        1.98966   0.00028   0.00814   0.00000   0.00805   1.99771
   A54        1.92348   0.00003  -0.00027   0.00000  -0.00036   1.92312
   A55        1.92266  -0.00025  -0.00163   0.00000  -0.00177   1.92089
   A56        1.85607  -0.00001  -0.00078   0.00000  -0.00071   1.85536
   A57        1.93686  -0.00005  -0.00052   0.00000  -0.00052   1.93633
   A58        2.00560   0.00000  -0.00421   0.00000  -0.00394   2.00166
    D1       -0.58949  -0.00036  -0.06705   0.00000  -0.06705  -0.65654
    D2       -2.82187   0.00040  -0.05066   0.00000  -0.05061  -2.87248
    D3        1.50277   0.00007  -0.06555   0.00000  -0.06558   1.43719
    D4        2.60040  -0.00070  -0.06708   0.00000  -0.06704   2.53336
    D5        0.36803   0.00006  -0.05069   0.00000  -0.05061   0.31742
    D6       -1.59052  -0.00027  -0.06557   0.00000  -0.06557  -1.65609
    D7        0.05949   0.00011   0.00450   0.00000   0.00451   0.06400
    D8       -3.12955   0.00045   0.00471   0.00000   0.00470  -3.12485
    D9        0.05265  -0.00010   0.00528   0.00000   0.00525   0.05789
   D10       -3.04138  -0.00047   0.00531   0.00000   0.00531  -3.03608
   D11       -1.02292   0.00013   0.00664   0.00000   0.00656  -1.01636
   D12       -3.12057   0.00027   0.00819   0.00000   0.00811  -3.11246
   D13        1.11631   0.00007   0.00105   0.00000   0.00098   1.11729
   D14        1.14009  -0.00020  -0.00282   0.00000  -0.00275   1.13734
   D15       -0.95756  -0.00006  -0.00127   0.00000  -0.00120  -0.95876
   D16       -3.00386  -0.00026  -0.00841   0.00000  -0.00833  -3.01219
   D17       -3.06682   0.00012   0.00748   0.00000   0.00747  -3.05934
   D18        1.11872   0.00025   0.00903   0.00000   0.00902   1.12774
   D19       -0.92758   0.00005   0.00188   0.00000   0.00189  -0.92569
   D20        1.52268   0.00006   0.06829   0.00000   0.06835   1.59104
   D21       -2.71403  -0.00016   0.06254   0.00000   0.06249  -2.65154
   D22       -0.57940   0.00012   0.06912   0.00000   0.06907  -0.51033
   D23       -0.72385   0.00056   0.08591   0.00000   0.08599  -0.63786
   D24        1.32262   0.00034   0.08016   0.00000   0.08012   1.40275
   D25       -2.82594   0.00062   0.08674   0.00000   0.08671  -2.73923
   D26       -2.82808   0.00008   0.07817   0.00000   0.07826  -2.74981
   D27       -0.78160  -0.00014   0.07242   0.00000   0.07240  -0.70920
   D28        1.35302   0.00014   0.07899   0.00000   0.07899   1.43201
   D29        0.50164  -0.00029  -0.05513   0.00000  -0.05505   0.44659
   D30       -1.19255  -0.00039  -0.05480   0.00000  -0.05476  -1.24732
   D31       -2.93547  -0.00050  -0.04702   0.00000  -0.04691  -2.98238
   D32        1.67299  -0.00044  -0.02724   0.00000  -0.02714   1.64585
   D33       -1.60758   0.00015  -0.05535   0.00000  -0.05540  -1.66298
   D34        2.98141   0.00005  -0.05501   0.00000  -0.05511   2.92631
   D35        1.23849  -0.00006  -0.04724   0.00000  -0.04725   1.19124
   D36       -0.43623   0.00000  -0.02746   0.00000  -0.02748  -0.46371
   D37        2.61021   0.00007  -0.04526   0.00000  -0.04519   2.56502
   D38        0.91602  -0.00004  -0.04493   0.00000  -0.04490   0.87112
   D39       -0.82691  -0.00015  -0.03715   0.00000  -0.03704  -0.86395
   D40       -2.50163  -0.00009  -0.01737   0.00000  -0.01728  -2.51890
   D41       -0.31902   0.00010   0.02973   0.00000   0.02978  -0.28924
   D42        1.35613   0.00022   0.04491   0.00000   0.04490   1.40103
   D43       -2.00847   0.00023  -0.00208   0.00000  -0.00208  -2.01055
   D44        3.11761   0.00031   0.07160   0.00000   0.07144  -3.09414
   D45       -2.59582   0.00032   0.09402   0.00000   0.09395  -2.50187
   D46        1.61264   0.00028   0.09719   0.00000   0.09713   1.70977
   D47       -0.40026   0.00006   0.09503   0.00000   0.09503  -0.30524
   D48       -0.96021   0.00011   0.12717   0.00000   0.12716  -0.83305
   D49       -3.03493   0.00007   0.13034   0.00000   0.13034  -2.90459
   D50        1.23535  -0.00015   0.12818   0.00000   0.12823   1.36358
   D51        1.95834   0.00013   0.08072   0.00000   0.08068   2.03902
   D52       -0.11638   0.00009   0.08389   0.00000   0.08386  -0.03252
   D53       -2.12929  -0.00013   0.08173   0.00000   0.08176  -2.04753
   D54        0.22280   0.00006   0.05123   0.00000   0.05123   0.27403
   D55       -1.85192   0.00002   0.05440   0.00000   0.05441  -1.79751
   D56        2.41836  -0.00020   0.05224   0.00000   0.05230   2.47066
   D57        1.63431  -0.00008  -0.05982   0.00000  -0.06000   1.57432
   D58        2.77495  -0.00027  -0.03369   0.00000  -0.03386   2.74110
   D59       -1.78587  -0.00013  -0.03291   0.00000  -0.03304  -1.81891
   D60       -0.09683  -0.00010  -0.04962   0.00000  -0.04958  -0.14641
   D61       -0.73110  -0.00001   0.00589   0.00000   0.00589  -0.72520
   D62       -0.69866  -0.00002  -0.00230   0.00000  -0.00227  -0.70093
   D63       -2.94281  -0.00002   0.00801   0.00000   0.00807  -2.93474
   D64        1.34402   0.00013   0.01096   0.00000   0.01094   1.35495
   D65        2.44932   0.00002   0.00361   0.00000   0.00367   2.45299
   D66        2.48176   0.00002  -0.00459   0.00000  -0.00449   2.47727
   D67        0.23761   0.00001   0.00573   0.00000   0.00585   0.24345
   D68       -1.75875   0.00016   0.00867   0.00000   0.00872  -1.75003
   D69       -3.08996  -0.00003  -0.00222   0.00000  -0.00219  -3.09216
   D70        0.01267  -0.00006   0.00003   0.00000   0.00000   0.01266
   D71       -0.05688   0.00010   0.03801   0.00000   0.03796  -0.01892
   D72        3.12637   0.00014   0.03557   0.00000   0.03560  -3.12122
   D73       -1.08836   0.00001   0.00988   0.00000   0.00982  -1.07854
   D74        1.01905  -0.00002   0.00943   0.00000   0.00937   1.02841
   D75        1.06407   0.00008   0.00559   0.00000   0.00565   1.06972
   D76       -3.11170   0.00005   0.00514   0.00000   0.00519  -3.10651
   D77       -3.11764  -0.00008   0.00537   0.00000   0.00537  -3.11227
   D78       -1.01024  -0.00011   0.00491   0.00000   0.00492  -1.00532
   D79       -0.28898  -0.00005  -0.04591   0.00000  -0.04588  -0.33486
   D80        1.71966   0.00005  -0.05020   0.00000  -0.05018   1.66948
   D81       -2.52083  -0.00009  -0.05230   0.00000  -0.05232  -2.57315
   D82       -2.50226   0.00004  -0.04257   0.00000  -0.04253  -2.54480
   D83       -0.49362   0.00014  -0.04686   0.00000  -0.04684  -0.54046
   D84        1.54907   0.00000  -0.04895   0.00000  -0.04897   1.50010
   D85       -2.92961   0.00006  -0.04046   0.00000  -0.04041  -2.97002
   D86       -0.92097   0.00016  -0.04475   0.00000  -0.04471  -0.96568
   D87        1.12172   0.00002  -0.04684   0.00000  -0.04685   1.07487
   D88        1.66779   0.00000  -0.04566   0.00000  -0.04559   1.62220
   D89       -2.60675   0.00010  -0.04995   0.00000  -0.04989  -2.65665
   D90       -0.56406  -0.00004  -0.05204   0.00000  -0.05203  -0.61609
         Item               Value     Threshold  Converged?
 Maximum Force            0.001405     0.000450     NO 
 RMS     Force            0.000269     0.000300     YES
 Maximum Displacement     0.385785     0.001800     NO 
 RMS     Displacement     0.088108     0.001200     NO 
 Predicted change in Energy=-2.265746D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 20:47:48 2021, MaxMem=  4294967296 cpu:        76.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.481626   -0.621980    0.910700
      2          6           0       -2.841368   -0.079378   -0.459845
      3          6           0       -4.074654   -0.707607   -1.093863
      4          1           0       -3.967760   -1.782663   -1.201366
      5          1           0       -4.224487   -0.272825   -2.075679
      6          1           0       -4.973744   -0.500664   -0.520533
      7          7           0       -1.632953   -0.186792   -1.289826
      8          1           0       -3.018433    0.981922   -0.292323
      9          1           0       -1.618495   -1.073734   -1.777812
     10          1           0       -1.644595    0.529967   -2.000687
     11          8           0       -3.418336   -0.930038    1.759395
     12          1           0       -4.304558   -0.830792    1.404361
     13          8           0       -1.316434   -0.730736    1.257038
     14         29           0        0.012960   -0.038393   -0.089783
     15         17           0       -0.162860    2.345981    0.439011
     16          6           0        2.615436   -0.787759    0.463961
     17          6           0        2.722465   -0.606013   -1.030408
     18          6           0        4.016265    0.058785   -1.475973
     19          1           0        4.103370    1.060219   -1.064478
     20          1           0        4.028635    0.123597   -2.558526
     21          1           0        4.871920   -0.523527   -1.155764
     22          7           0        1.510066    0.103707   -1.469889
     23          1           0        2.680113   -1.615675   -1.434211
     24          1           0        1.690017    1.098100   -1.530564
     25          1           0        1.251814   -0.194712   -2.398841
     26          8           0        3.703621   -1.180419    1.053166
     27          1           0        3.554655   -1.318551    1.995416
     28          8           0        1.565926   -0.615080    1.067026
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517309   0.000000
     3  C    2.561902   1.522381   0.000000
     4  H    2.831361   2.172508   1.085692   0.000000
     5  H    3.475333   2.135734   1.084182   1.763503   0.000000
     6  H    2.876421   2.174441   1.086230   1.766086   1.741200
     7  N    2.398322   1.469923   2.504307   2.829479   2.709431
     8  H    2.075555   1.088932   2.147691   3.061129   2.491850
     9  H    2.859576   2.054556   2.575763   2.520698   2.742513
    10  H    3.240954   2.043958   2.873867   3.374058   2.702951
    11  O    1.301003   2.445719   2.936207   3.129688   3.973614
    12  H    1.900101   2.486123   2.511802   2.794513   3.525396
    13  O    1.220430   2.386918   3.624230   3.765611   4.446736
    14  Cu   2.750364   2.878509   4.261996   4.486003   4.685585
    15  Cl   3.795782   3.723536   5.193865   5.849257   5.447810
    16  C    5.119287   5.579600   6.869537   6.863062   7.314334
    17  C    5.554342   5.617751   6.798174   6.795060   7.033047
    18  C    6.955734   6.933884   8.136113   8.198231   8.269197
    19  H    7.077662   7.063544   8.366968   8.558263   8.494277
    20  H    7.414507   7.186279   8.276438   8.331749   8.276733
    21  H    7.639019   7.757344   8.948681   8.929022   9.146241
    22  N    4.703981   4.470872   5.655858   5.799748   5.778742
    23  H    5.755831   5.813463   6.824024   6.654045   7.063160
    24  H    5.130405   4.802744   6.056626   6.357485   6.095732
    25  H    5.007414   4.530690   5.507930   5.585650   5.486384
    26  O    6.212040   6.807230   8.082998   8.018460   8.571366
    27  H    6.172399   6.962253   8.253681   8.186668   8.842082
    28  O    4.050576   4.694950   6.041039   6.093483   6.597168
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.442559   0.000000
     8  H    2.464424   2.068927   0.000000
     9  H    3.628617   1.012425   2.896934   0.000000
    10  H    3.786330   1.009556   2.238348   1.619324   0.000000
    11  O    2.793158   3.610783   2.832854   3.971387   4.406358
    12  H    2.064464   3.848487   2.796210   4.171352   4.530058
    13  O    4.072911   2.623466   2.868887   3.069072   3.508537
    14  Cu   5.026575   2.042341   3.204904   2.565739   2.592696
    15  Cl   5.671748   3.400734   3.248046   4.327543   3.383131
    16  C    7.658153   4.635271   5.953504   4.799323   5.094973
    17  C    7.713800   4.383231   6.002017   4.429594   4.615528
    18  C    9.057931   5.657617   7.193065   5.755365   5.704618
    19  H    9.226388   5.874626   7.163967   6.148361   5.847799
    20  H    9.251267   5.810294   7.452084   5.825220   5.715055
    21  H    9.866161   6.514962   8.078958   6.543329   6.654976
    22  N    6.580755   3.161548   4.760801   3.356944   3.227279
    23  H    7.788427   4.545888   6.365913   4.346239   4.860841
    24  H    6.926899   3.570860   4.869932   3.965381   3.415176
    25  H    6.509933   3.090608   4.904782   3.065457   3.012120
    26  O    8.845071   5.912354   7.188329   6.029157   6.391780
    27  H    8.929307   6.243794   7.330171   6.407703   6.813080
    28  O    6.730582   3.996375   5.041289   4.294649   4.585787
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959838   0.000000
    13  O    2.170271   2.993426   0.000000
    14  Cu   3.998535   4.636952   2.015082   0.000000
    15  Cl   4.803524   5.308244   3.386162   2.448628   0.000000
    16  C    6.172909   6.983733   4.011462   2.764247   4.188064
    17  C    6.752587   7.440274   4.643347   2.923762   4.381617
    18  C    8.168150   8.850071   6.044036   4.237619   5.134542
    19  H    8.277164   8.964616   6.162081   4.346083   4.702593
    20  H    8.672483   9.276714   6.622551   4.716628   5.611849
    21  H    8.797258   9.531862   6.645320   4.998116   6.010524
    22  N    5.982145   6.553202   4.015162   2.041130   3.386795
    23  H    6.918114   7.580182   4.898809   3.377723   5.223617
    24  H    6.405658   6.947614   4.489334   2.485958   2.978186
    25  H    6.296184   6.763299   4.499852   2.625061   4.063229
    26  O    7.161266   8.023497   5.044278   4.028838   5.269001
    27  H    6.987793   7.896485   4.961677   4.304702   5.447119
    28  O    5.041968   5.884124   2.890931   2.020515   3.485827
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509179   0.000000
    18  C    2.538169   1.521316   0.000000
    19  H    2.822250   2.164345   1.086180   0.000000
    20  H    3.458775   2.138588   1.084562   1.764944   0.000000
    21  H    2.790169   2.154686   1.083405   1.762741   1.760011
    22  N    2.399235   1.471991   2.506609   2.793654   2.743850
    23  H    2.071879   1.088241   2.142629   3.053322   2.471368
    24  H    2.896721   2.054290   2.548448   2.458240   2.734135
    25  H    3.225958   2.050511   2.925429   3.389211   2.799563
    26  O    1.298265   2.373582   2.833711   3.108806   3.853623
    27  H    1.873293   3.218052   3.763068   3.914408   4.800295
    28  O    1.222692   2.395181   3.595149   3.713295   4.444683
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434262   0.000000
    23  H    2.464617   2.080037   0.000000
    24  H    3.590913   1.012365   2.890355   0.000000
    25  H    3.841683   1.009307   2.233761   1.617804   0.000000
    26  O    2.583757   3.581406   2.724713   3.990228   4.347336
    27  H    3.506735   4.267493   3.551823   4.663648   5.086805
    28  O    3.984817   2.637368   2.915268   3.114139   3.505369
                   26         27         28
    26  O    0.000000
    27  H    0.963902   0.000000
    28  O    2.211231   2.304738   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.14D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.540351    0.928292   -0.011584
      2          6           0        2.796242   -0.525327   -0.363347
      3          6           0        3.981705   -0.761154   -1.288931
      4          1           0        3.871004   -0.227085   -2.227678
      5          1           0        4.057272   -1.822120   -1.498904
      6          1           0        4.919840   -0.466944   -0.827152
      7          7           0        1.530368   -1.067040   -0.877918
      8          1           0        2.981392   -1.006830    0.595636
      9          1           0        1.483158   -0.957504   -1.883293
     10          1           0        1.487074   -2.059222   -0.696528
     11          8           0        3.538114    1.740057    0.183646
     12          1           0        4.395422    1.337643    0.027520
     13          8           0        1.404227    1.346453    0.142727
     14         29           0       -0.023206   -0.068027   -0.006403
     15         17           0        0.182611   -1.011306    2.243850
     16          6           0       -2.575150    0.976085   -0.202558
     17          6           0       -2.792597   -0.343107   -0.902610
     18          6           0       -4.118054   -1.007142   -0.561106
     19          1           0       -4.178173   -1.238408    0.498464
     20          1           0       -4.210353   -1.928602   -1.125612
     21          1           0       -4.945726   -0.358634   -0.822185
     22          7           0       -1.618390   -1.184327   -0.619162
     23          1           0       -2.776514   -0.098049   -1.962778
     24          1           0       -1.805853   -1.791833    0.168669
     25          1           0       -1.428200   -1.789200   -1.404437
     26          8           0       -3.615581    1.750506   -0.145397
     27          1           0       -3.397129    2.590685    0.273512
     28          8           0       -1.484693    1.304829    0.242199
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9175083      0.2963738      0.2866131
 Leave Link  202 at Wed Jul  7 20:47:48 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1565.2300413754 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2186
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.28D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.04%
 GePol: Cavity surface area                          =    296.624 Ang**2
 GePol: Cavity volume                                =    305.506 Ang**3
 Leave Link  301 at Wed Jul  7 20:47:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.33D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.22D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 20:47:51 2021, MaxMem=  4294967296 cpu:        34.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 20:47:51 2021, MaxMem=  4294967296 cpu:         3.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998765    0.049670    0.000690   -0.001050 Ang=   5.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999076   -0.042949   -0.000512    0.001217 Ang=  -4.93 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.08D-01
 Max alpha theta=  3.862 degrees.
 Max  beta theta=  3.922 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul  7 20:48:19 2021, MaxMem=  4294967296 cpu:       327.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14335788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2179.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.79D-15 for   1675    500.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2179.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.90D-12 for   1830   1770.
 E= -2747.58955895947    
 DIIS: error= 5.49D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58955895947     IErMin= 1 ErrMin= 5.49D-04
 ErrMax= 5.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-04 BMatP= 3.38D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.49D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   106.362 Goal=   None    Shift=    0.000
 Gap=   232.098 Goal=   None    Shift=    0.000
 RMSDP=6.94D-04 MaxDP=1.21D-01              OVMax= 1.64D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.11D-04    CP:  1.01D+00
 E= -2747.58960212682     Delta-E=       -0.000043167345 Rises=F Damp=F
 DIIS: error= 4.91D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58960212682     IErMin= 2 ErrMin= 4.91D-05
 ErrMax= 4.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 3.38D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.660D-01 0.934D+00
 Coeff:      0.660D-01 0.934D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.30D-05 MaxDP=5.23D-03 DE=-4.32D-05 OVMax= 5.42D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.34D-05    CP:  1.01D+00  1.04D+00
 E= -2747.58960283848     Delta-E=       -0.000000711659 Rises=F Damp=F
 DIIS: error= 4.51D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58960283848     IErMin= 3 ErrMin= 4.51D-05
 ErrMax= 4.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 1.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-01 0.491D+00 0.524D+00
 Coeff:     -0.152D-01 0.491D+00 0.524D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=1.79D-03 DE=-7.12D-07 OVMax= 2.81D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.18D-06    CP:  1.01D+00  1.06D+00  6.18D-01
 E= -2747.58960582710     Delta-E=       -0.000002988621 Rises=F Damp=F
 DIIS: error= 4.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58960582710     IErMin= 4 ErrMin= 4.59D-06
 ErrMax= 4.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-02 0.112D+00 0.144D+00 0.749D+00
 Coeff:     -0.552D-02 0.112D+00 0.144D+00 0.749D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.00D-06 MaxDP=8.52D-04 DE=-2.99D-06 OVMax= 4.33D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.35D-06    CP:  1.01D+00  1.06D+00  6.21D-01  9.26D-01
 E= -2747.58960584859     Delta-E=       -0.000000021498 Rises=F Damp=F
 DIIS: error= 3.14D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58960584859     IErMin= 5 ErrMin= 3.14D-06
 ErrMax= 3.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-03-0.280D-01-0.156D-01 0.383D+00 0.660D+00
 Coeff:     -0.160D-03-0.280D-01-0.156D-01 0.383D+00 0.660D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.31D-06 MaxDP=3.28D-04 DE=-2.15D-08 OVMax= 2.84D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  1.01D+00  1.06D+00  6.31D-01  1.06D+00  8.15D-01
 E= -2747.58960585918     Delta-E=       -0.000000010591 Rises=F Damp=F
 DIIS: error= 1.78D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58960585918     IErMin= 6 ErrMin= 1.78D-06
 ErrMax= 1.78D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 4.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-03-0.201D-01-0.162D-01 0.115D+00 0.289D+00 0.631D+00
 Coeff:      0.319D-03-0.201D-01-0.162D-01 0.115D+00 0.289D+00 0.631D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.21D-07 MaxDP=1.25D-04 DE=-1.06D-08 OVMax= 1.72D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  1.01D+00  1.06D+00  6.34D-01  1.07D+00  8.83D-01
                    CP:  8.29D-01
 E= -2747.58960586151     Delta-E=       -0.000000002330 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58960586151     IErMin= 7 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 4.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.627D-04 0.215D-02 0.967D-03-0.509D-01-0.702D-01 0.907D-01
 Coeff-Com:  0.103D+01
 Coeff:      0.627D-04 0.215D-02 0.967D-03-0.509D-01-0.702D-01 0.907D-01
 Coeff:      0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.87D-07 MaxDP=8.63D-05 DE=-2.33D-09 OVMax= 2.64D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  1.01D+00  1.06D+00  6.34D-01  1.09D+00  8.86D-01
                    CP:  1.07D+00  1.68D+00
 E= -2747.58960586414     Delta-E=       -0.000000002628 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58960586414     IErMin= 8 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-03 0.993D-02 0.765D-02-0.744D-01-0.162D+00-0.246D+00
 Coeff-Com:  0.495D+00 0.970D+00
 Coeff:     -0.111D-03 0.993D-02 0.765D-02-0.744D-01-0.162D+00-0.246D+00
 Coeff:      0.495D+00 0.970D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.25D-07 MaxDP=6.59D-05 DE=-2.63D-09 OVMax= 3.26D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.98D-07    CP:  1.01D+00  1.06D+00  6.33D-01  1.09D+00  9.11D-01
                    CP:  1.08D+00  2.80D+00  1.71D+00
 E= -2747.58960586677     Delta-E=       -0.000000002624 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58960586677     IErMin= 9 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-10 BMatP= 1.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-03 0.347D-02 0.351D-02 0.319D-01 0.264D-02-0.275D+00
 Coeff-Com: -0.140D+01 0.480D+00 0.215D+01
 Coeff:     -0.181D-03 0.347D-02 0.351D-02 0.319D-01 0.264D-02-0.275D+00
 Coeff:     -0.140D+01 0.480D+00 0.215D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=1.93D-04 DE=-2.62D-09 OVMax= 9.48D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.01D+00  1.06D+00  6.34D-01  1.12D+00  9.08D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  2.94D+00
 E= -2747.58960587251     Delta-E=       -0.000000005742 Rises=F Damp=F
 DIIS: error= 6.85D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58960587251     IErMin=10 ErrMin= 6.85D-07
 ErrMax= 6.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 8.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.665D-05-0.566D-02-0.431D-02 0.716D-01 0.119D+00 0.647D-01
 Coeff-Com: -0.103D+01-0.555D+00 0.109D+01 0.125D+01
 Coeff:     -0.665D-05-0.566D-02-0.431D-02 0.716D-01 0.119D+00 0.647D-01
 Coeff:     -0.103D+01-0.555D+00 0.109D+01 0.125D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.68D-04 DE=-5.74D-09 OVMax= 8.47D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.23D-07    CP:  1.01D+00  1.06D+00  6.34D-01  1.14D+00  8.98D-01
                    CP:  1.62D+00  3.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -2747.58960587482     Delta-E=       -0.000000002309 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58960587482     IErMin=11 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-11 BMatP= 3.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.442D-04-0.329D-02-0.289D-02 0.211D-01 0.478D-01 0.994D-01
 Coeff-Com: -0.372D-01-0.447D+00-0.191D-01 0.500D+00 0.841D+00
 Coeff:      0.442D-04-0.329D-02-0.289D-02 0.211D-01 0.478D-01 0.994D-01
 Coeff:     -0.372D-01-0.447D+00-0.191D-01 0.500D+00 0.841D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.16D-07 MaxDP=4.56D-05 DE=-2.31D-09 OVMax= 2.51D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.72D-08    CP:  1.01D+00  1.06D+00  6.33D-01  1.14D+00  8.93D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.33D+00
 E= -2747.58960587501     Delta-E=       -0.000000000192 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58960587501     IErMin=12 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-11 BMatP= 7.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-05 0.142D-02 0.108D-02-0.157D-01-0.278D-01-0.240D-01
 Coeff-Com:  0.231D+00 0.759D-01-0.150D+00-0.302D+00-0.593D-01 0.127D+01
 Coeff:     -0.347D-05 0.142D-02 0.108D-02-0.157D-01-0.278D-01-0.240D-01
 Coeff:      0.231D+00 0.759D-01-0.150D+00-0.302D+00-0.593D-01 0.127D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.32D-07 MaxDP=1.14D-05 DE=-1.92D-10 OVMax= 8.29D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.28D-08    CP:  1.01D+00  1.06D+00  6.33D-01  1.14D+00  8.98D-01
                    CP:  1.65D+00  3.00D+00  3.00D+00  3.00D+00  2.47D+00
                    CP:  1.43D+00  1.46D+00
 E= -2747.58960587506     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58960587506     IErMin=13 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 2.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.127D-02 0.109D-02-0.958D-02-0.198D-01-0.334D-01
 Coeff-Com:  0.657D-01 0.136D+00-0.290D-01-0.206D+00-0.238D+00 0.341D+00
 Coeff-Com:  0.990D+00
 Coeff:     -0.130D-04 0.127D-02 0.109D-02-0.958D-02-0.198D-01-0.334D-01
 Coeff:      0.657D-01 0.136D+00-0.290D-01-0.206D+00-0.238D+00 0.341D+00
 Coeff:      0.990D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.56D-08 MaxDP=8.49D-06 DE=-5.00D-11 OVMax= 4.80D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  1.01D+00  1.06D+00  6.33D-01  1.14D+00  9.00D-01
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  1.47D+00  1.76D+00  1.68D+00
 E= -2747.58960587502     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 1.21D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58960587506     IErMin=14 ErrMin= 1.21D-07
 ErrMax= 1.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 1.46D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-05-0.758D-03-0.502D-03 0.102D-01 0.173D-01 0.674D-02
 Coeff-Com: -0.185D+00 0.403D-02 0.114D+00 0.184D+00-0.543D-01-0.104D+01
 Coeff-Com:  0.405D+00 0.154D+01
 Coeff:     -0.287D-05-0.758D-03-0.502D-03 0.102D-01 0.173D-01 0.674D-02
 Coeff:     -0.185D+00 0.403D-02 0.114D+00 0.184D+00-0.543D-01-0.104D+01
 Coeff:      0.405D+00 0.154D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.54D-05 DE= 3.82D-11 OVMax= 7.94D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.95D-08    CP:  1.01D+00  1.06D+00  6.34D-01  1.14D+00  9.01D-01
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  2.53D+00
                    CP:  1.52D+00  2.34D+00  2.82D+00  2.74D+00
 E= -2747.58960587510     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 8.66D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58960587510     IErMin=15 ErrMin= 8.66D-08
 ErrMax= 8.66D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-12 BMatP= 1.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.172D-02-0.141D-02 0.152D-01 0.300D-01 0.383D-01
 Coeff-Com: -0.169D+00-0.129D+00 0.813D-01 0.308D+00 0.231D+00-0.899D+00
 Coeff-Com: -0.847D+00 0.769D+00 0.157D+01
 Coeff:      0.123D-04-0.172D-02-0.141D-02 0.152D-01 0.300D-01 0.383D-01
 Coeff:     -0.169D+00-0.129D+00 0.813D-01 0.308D+00 0.231D+00-0.899D+00
 Coeff:     -0.847D+00 0.769D+00 0.157D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=2.21D-05 DE=-8.09D-11 OVMax= 1.12D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  1.01D+00  1.06D+00  6.34D-01  1.14D+00  9.07D-01
                    CP:  1.68D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.61D+00  3.00D+00  3.00D+00  3.00D+00  2.24D+00
 E= -2747.58960587524     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.94D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58960587524     IErMin=16 ErrMin= 3.94D-08
 ErrMax= 3.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-12 BMatP= 6.49D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.411D-05 0.897D-05-0.775D-04-0.181D-02-0.254D-02 0.786D-02
 Coeff-Com:  0.542D-01-0.177D-01-0.570D-01-0.241D-01 0.902D-01 0.344D+00
 Coeff-Com: -0.439D+00-0.641D+00 0.419D+00 0.127D+01
 Coeff:      0.411D-05 0.897D-05-0.775D-04-0.181D-02-0.254D-02 0.786D-02
 Coeff:      0.542D-01-0.177D-01-0.570D-01-0.241D-01 0.902D-01 0.344D+00
 Coeff:     -0.439D+00-0.641D+00 0.419D+00 0.127D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.11D-07 MaxDP=1.34D-05 DE=-1.36D-10 OVMax= 6.84D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.57D-08    CP:  1.01D+00  1.06D+00  6.34D-01  1.14D+00  9.08D-01
                    CP:  1.70D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
                    CP:  1.66D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00
 E= -2747.58960587517     Delta-E=        0.000000000064 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58960587524     IErMin=17 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-13 BMatP= 2.06D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.234D-05 0.497D-03 0.370D-03-0.474D-02-0.958D-02-0.765D-02
 Coeff-Com:  0.585D-01 0.383D-01-0.425D-01-0.918D-01-0.439D-01 0.339D+00
 Coeff-Com:  0.136D+00-0.380D+00-0.345D+00 0.318D+00 0.103D+01
 Coeff:     -0.234D-05 0.497D-03 0.370D-03-0.474D-02-0.958D-02-0.765D-02
 Coeff:      0.585D-01 0.383D-01-0.425D-01-0.918D-01-0.439D-01 0.339D+00
 Coeff:      0.136D+00-0.380D+00-0.345D+00 0.318D+00 0.103D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.86D-08 MaxDP=4.30D-06 DE= 6.37D-11 OVMax= 2.23D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.01D-08    CP:  1.01D+00  1.06D+00  6.34D-01  1.14D+00  9.08D-01
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  2.62D+00
                    CP:  1.67D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.49D+00
 E= -2747.58960587523     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 5.16D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58960587524     IErMin=18 ErrMin= 5.16D-09
 ErrMax= 5.16D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-14 BMatP= 4.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05 0.162D-03 0.129D-03-0.130D-02-0.289D-02-0.333D-02
 Coeff-Com:  0.124D-01 0.140D-01-0.579D-02-0.276D-01-0.250D-01 0.651D-01
 Coeff-Com:  0.101D+00-0.407D-01-0.164D+00-0.619D-01 0.328D+00 0.812D+00
 Coeff:     -0.135D-05 0.162D-03 0.129D-03-0.130D-02-0.289D-02-0.333D-02
 Coeff:      0.124D-01 0.140D-01-0.579D-02-0.276D-01-0.250D-01 0.651D-01
 Coeff:      0.101D+00-0.407D-01-0.164D+00-0.619D-01 0.328D+00 0.812D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.53D-09 MaxDP=7.82D-07 DE=-5.64D-11 OVMax= 3.48D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.58960588     A.U. after   18 cycles
            NFock= 18  Conv=0.65D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739171546496D+03 PE=-9.637616182998D+03 EE= 2.585624989251D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 20:52:45 2021, MaxMem=  4294967296 cpu:      3319.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15168639D+03


 **** Warning!!: The largest beta MO coefficient is  0.14955883D+03

 Leave Link  801 at Wed Jul  7 20:52:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 20:52:49 2021, MaxMem=  4294967296 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 20:52:49 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 20:59:08 2021, MaxMem=  4294967296 cpu:      4584.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 2.02D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D+01 7.36D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-01 7.33D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-03 3.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-05 7.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.74D-07 4.55D-05.
     82 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.48D-09 3.55D-06.
     31 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.87D-11 2.96D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-13 1.90D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.06D-15 5.04D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.31D-14 1.51D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   625 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 21:23:55 2021, MaxMem=  4294967296 cpu:     18751.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Wed Jul  7 21:24:19 2021, MaxMem=  4294967296 cpu:       291.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 21:24:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 21:28:38 2021, MaxMem=  4294967296 cpu:      3270.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 5.29245350D-01-1.10616176D+00-5.42626981D+00
 Polarizability= 1.83561698D+02-1.09938031D+00 1.46777337D+02
                 1.98813280D+00 3.85229942D+00 1.38480335D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000115983    0.000505536    0.000030520
      2        6          -0.000327476   -0.000113244    0.000108030
      3        6          -0.000036980   -0.000134508    0.000197095
      4        1           0.000260247   -0.000043666   -0.000006501
      5        1          -0.000030878   -0.000045975   -0.000040606
      6        1           0.000041903    0.000140931   -0.000056440
      7        7           0.000067270   -0.000109172   -0.000396224
      8        1           0.000107926   -0.000170519    0.000033671
      9        1          -0.000223834    0.000105239    0.000020883
     10        1          -0.000037158    0.000210858   -0.000040797
     11        8           0.000103664   -0.000089940   -0.000195032
     12        1           0.000030746   -0.000196231    0.000251920
     13        8          -0.000454013   -0.000211809    0.000021940
     14       29           0.000574566    0.000323306    0.000202954
     15       17           0.000062141    0.000018319    0.000058735
     16        6          -0.000140434   -0.000081533    0.000090598
     17        6           0.000079802    0.000091445    0.000072613
     18        6           0.000014139    0.000050144    0.000015668
     19        1           0.000021038   -0.000044687   -0.000038511
     20        1          -0.000013241   -0.000021988    0.000038825
     21        1           0.000017835   -0.000003994   -0.000013180
     22        7          -0.000062383    0.000023618   -0.000215156
     23        1          -0.000155499   -0.000060071   -0.000164315
     24        1          -0.000030916   -0.000008794   -0.000127518
     25        1           0.000184819   -0.000156028    0.000114152
     26        8          -0.000070070    0.000031409   -0.000064630
     27        1           0.000015988    0.000000193   -0.000014147
     28        8           0.000116781   -0.000008837    0.000115453
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000574566 RMS     0.000157148
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 21:28:39 2021, MaxMem=  4294967296 cpu:         5.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000493335 RMS     0.000114001
 Search for a local minimum.
 Step number  19 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11400D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00001   0.00116   0.00183   0.00234   0.00285
     Eigenvalues ---    0.00341   0.00375   0.00498   0.00725   0.01062
     Eigenvalues ---    0.01225   0.01512   0.01710   0.01759   0.02032
     Eigenvalues ---    0.02307   0.02748   0.02923   0.03137   0.03265
     Eigenvalues ---    0.03648   0.03988   0.04017   0.04345   0.04475
     Eigenvalues ---    0.04676   0.04737   0.04803   0.04926   0.05004
     Eigenvalues ---    0.05064   0.05377   0.05829   0.06414   0.06830
     Eigenvalues ---    0.07866   0.07992   0.08416   0.09198   0.10022
     Eigenvalues ---    0.11187   0.12883   0.13249   0.13525   0.14001
     Eigenvalues ---    0.15933   0.16020   0.16585   0.17288   0.17830
     Eigenvalues ---    0.19856   0.21217   0.23752   0.25272   0.29664
     Eigenvalues ---    0.30192   0.30741   0.31598   0.33132   0.33781
     Eigenvalues ---    0.34071   0.35898   0.35935   0.36051   0.36271
     Eigenvalues ---    0.36346   0.36927   0.37410   0.46868   0.46876
     Eigenvalues ---    0.48032   0.48069   0.51043   0.51576   0.55223
     Eigenvalues ---    0.56106   0.80582   0.82339
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18
 RFO step:  Lambda=-1.46841361D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.93D-04 SmlDif=  1.00D-05
 RMS Error=  0.2505067227D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.23516   -0.23516
 Iteration  1 RMS(Cart)=  0.03759883 RMS(Int)=  0.00173196
 Iteration  2 RMS(Cart)=  0.00235847 RMS(Int)=  0.00036498
 Iteration  3 RMS(Cart)=  0.00000781 RMS(Int)=  0.00036497
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00036497
 ITry= 1 IFail=0 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86730   0.00000  -0.00024  -0.00001  -0.00105   2.86625
    R2        2.45854   0.00000   0.00003   0.00066   0.00069   2.45923
    R3        2.30628  -0.00016  -0.00016  -0.00086  -0.00130   2.30497
    R4        2.87688  -0.00018   0.00034  -0.00039  -0.00005   2.87684
    R5        2.77775   0.00027   0.00005   0.00139   0.00102   2.77877
    R6        2.05778  -0.00018  -0.00015  -0.00052  -0.00066   2.05712
    R7        2.05166   0.00007   0.00014  -0.00017  -0.00004   2.05162
    R8        2.04881   0.00003  -0.00002   0.00011   0.00009   2.04890
    R9        2.05268  -0.00004  -0.00015  -0.00044  -0.00058   2.05210
   R10        1.91321  -0.00010  -0.00016  -0.00036  -0.00052   1.91269
   R11        1.90778   0.00018  -0.00002   0.00041   0.00039   1.90817
   R12        3.85946   0.00037   0.00304  -0.00601  -0.00245   3.85701
   R13        1.81383  -0.00013  -0.00011  -0.00016  -0.00027   1.81356
   R14        3.80795   0.00021  -0.00408   0.01661   0.01309   3.82104
   R15        4.62724   0.00003  -0.00254  -0.01145  -0.01399   4.61324
   R16        3.85718   0.00021  -0.00075   0.00924   0.00777   3.86494
   R17        3.81822   0.00006   0.00297  -0.01385  -0.01138   3.80684
   R18        2.85194  -0.00001  -0.00010  -0.00018   0.00067   2.85260
   R19        2.45337  -0.00009   0.00005  -0.00004   0.00000   2.45337
   R20        2.31055  -0.00017  -0.00011  -0.00002   0.00040   2.31096
   R21        2.87487   0.00004  -0.00019   0.00087   0.00068   2.87555
   R22        4.04134  -0.00004   0.00026  -0.00042  -0.00017   4.04118
   R23        2.78166  -0.00006  -0.00009   0.00027   0.00044   2.78210
   R24        2.05648   0.00012   0.00019  -0.00048  -0.00029   2.05618
   R25        2.05258  -0.00005  -0.00002  -0.00011  -0.00013   2.05245
   R26        2.04952  -0.00001  -0.00002  -0.00012  -0.00013   2.04940
   R27        2.04734   0.00002   0.00002  -0.00007  -0.00005   2.04729
   R28        1.91309  -0.00001   0.00009  -0.00081  -0.00072   1.91237
   R29        1.90731  -0.00011  -0.00001  -0.00006  -0.00007   1.90724
   R30        1.82151  -0.00001  -0.00002  -0.00004  -0.00005   1.82146
    A1        2.09811   0.00049  -0.00083  -0.00002  -0.00057   2.09754
    A2        2.11129  -0.00005   0.00125   0.00060   0.00128   2.11258
    A3        2.07280  -0.00044  -0.00042  -0.00051  -0.00065   2.07215
    A4        2.00499  -0.00005  -0.00283   0.00044  -0.00215   2.00284
    A5        1.86396   0.00011   0.00158   0.00250   0.00342   1.86738
    A6        1.82154  -0.00006   0.00054  -0.00004   0.00063   1.82217
    A7        1.98305  -0.00017  -0.00232  -0.00185  -0.00386   1.97918
    A8        1.91191   0.00017   0.00127  -0.00043   0.00070   1.91261
    A9        1.86686   0.00001   0.00237  -0.00052   0.00192   1.86878
   A10        1.94991  -0.00033  -0.00248  -0.00020  -0.00268   1.94722
   A11        1.90034   0.00012   0.00034  -0.00036  -0.00003   1.90031
   A12        1.95207   0.00000   0.00206  -0.00055   0.00151   1.95358
   A13        1.89762   0.00004   0.00078  -0.00097  -0.00020   1.89742
   A14        1.89907   0.00022  -0.00078   0.00175   0.00097   1.90004
   A15        1.86209  -0.00004   0.00020   0.00033   0.00052   1.86261
   A16        1.92614  -0.00017  -0.00099  -0.00230  -0.00351   1.92263
   A17        1.91370   0.00012   0.00034  -0.00081  -0.00056   1.91314
   A18        1.90227  -0.00011   0.00350   0.00743   0.01140   1.91368
   A19        1.85746  -0.00001  -0.00082   0.00146   0.00072   1.85818
   A20        1.91278   0.00011  -0.00144   0.00441   0.00286   1.91564
   A21        1.95136   0.00006  -0.00072  -0.01044  -0.01135   1.94001
   A22        1.98121   0.00047  -0.00033   0.00298   0.00265   1.98387
   A23        1.99278   0.00015   0.00265   0.00010   0.00360   1.99638
   A24        1.40614  -0.00005   0.00089  -0.00018  -0.00072   1.40542
   A25        1.71104   0.00012   0.00342  -0.00751  -0.00404   1.70700
   A26        1.77100   0.00004   0.00113  -0.01588  -0.01579   1.75520
   A27        2.77929  -0.00013  -0.00975   0.02843   0.01879   2.79808
   A28        1.71414   0.00006   0.00035   0.01717   0.01765   1.73179
   A29        2.85681  -0.00014   0.00166  -0.04077  -0.03969   2.81712
   A30        1.59713  -0.00003  -0.00278   0.00187   0.00124   1.59838
   A31        1.70206   0.00007  -0.00272   0.02831   0.02588   1.72794
   A32        1.78183   0.00001   0.00657  -0.02097  -0.01448   1.76735
   A33        1.41339  -0.00004  -0.00110   0.00556   0.00557   1.41896
   A34        2.01127  -0.00007   0.00002  -0.00204  -0.00214   2.00912
   A35        2.13206   0.00006  -0.00018   0.00302   0.00308   2.13514
   A36        2.13925   0.00000   0.00018  -0.00100  -0.00094   2.13831
   A37        1.98553  -0.00003  -0.00031  -0.00200  -0.00229   1.98323
   A38        2.48476  -0.00002  -0.00035  -0.00203  -0.00238   2.48238
   A39        1.87055   0.00002  -0.00063   0.00539   0.00491   1.87546
   A40        1.82650   0.00005   0.00055  -0.00032   0.00014   1.82664
   A41        1.98486   0.00005   0.00015  -0.00151  -0.00143   1.98342
   A42        1.90695   0.00003   0.00082  -0.00165  -0.00080   1.90614
   A43        1.69635   0.00002  -0.00034   0.00033  -0.00012   1.69623
   A44        1.64603   0.00000   0.00135  -0.00421  -0.00284   1.64319
   A45        1.88021  -0.00012  -0.00059   0.00032  -0.00030   1.87991
   A46        1.93921   0.00005  -0.00039  -0.00004  -0.00043   1.93878
   A47        1.92861   0.00001  -0.00003   0.00049   0.00047   1.92908
   A48        1.89878   0.00000  -0.00006   0.00020   0.00014   1.89892
   A49        1.89678  -0.00002   0.00014  -0.00005   0.00009   1.89687
   A50        1.89454   0.00001   0.00003   0.00020   0.00024   1.89478
   A51        1.94838  -0.00005  -0.00086   0.00135  -0.00093   1.94745
   A52        1.81242   0.00002  -0.00037   0.01052   0.01048   1.82291
   A53        1.99771   0.00011   0.00189  -0.01012  -0.00769   1.99001
   A54        1.92312   0.00007  -0.00008   0.00048   0.00069   1.92381
   A55        1.92089  -0.00013  -0.00042  -0.00164  -0.00158   1.91931
   A56        1.85536   0.00000  -0.00017   0.00033  -0.00007   1.85529
   A57        1.93633   0.00002  -0.00012   0.00056   0.00044   1.93677
   A58        2.00166   0.00000  -0.00093   0.00339   0.00102   2.00268
    D1       -0.65654  -0.00001  -0.01577  -0.00305  -0.01882  -0.67536
    D2       -2.87248   0.00016  -0.01190  -0.00294  -0.01491  -2.88739
    D3        1.43719   0.00013  -0.01542  -0.00336  -0.01874   1.41845
    D4        2.53336  -0.00021  -0.01577  -0.00468  -0.02045   2.51291
    D5        0.31742  -0.00003  -0.01190  -0.00457  -0.01655   0.30088
    D6       -1.65609  -0.00007  -0.01542  -0.00499  -0.02037  -1.67646
    D7        0.06400  -0.00001   0.00106  -0.00355  -0.00248   0.06152
    D8       -3.12485   0.00019   0.00110  -0.00193  -0.00083  -3.12568
    D9        0.05789   0.00002   0.00123  -0.01071  -0.00949   0.04841
   D10       -3.03608  -0.00020   0.00125  -0.01233  -0.01110  -3.04717
   D11       -1.01636  -0.00001   0.00154  -0.00363  -0.00189  -1.01825
   D12       -3.11246   0.00006   0.00191  -0.00206   0.00005  -3.11241
   D13        1.11729   0.00004   0.00023  -0.00190  -0.00148   1.11581
   D14        1.13734  -0.00004  -0.00065  -0.00137  -0.00221   1.13513
   D15       -0.95876   0.00003  -0.00028   0.00020  -0.00027  -0.95903
   D16       -3.01219   0.00001  -0.00196   0.00035  -0.00180  -3.01399
   D17       -3.05934  -0.00002   0.00176  -0.00356  -0.00181  -3.06115
   D18        1.12774   0.00005   0.00212  -0.00199   0.00013   1.12787
   D19       -0.92569   0.00003   0.00045  -0.00183  -0.00140  -0.92709
   D20        1.59104   0.00004   0.01607   0.02265   0.03877   1.62981
   D21       -2.65154   0.00000   0.01469   0.02259   0.03726  -2.61428
   D22       -0.51033   0.00008   0.01624   0.01394   0.03018  -0.48015
   D23       -0.63786   0.00014   0.02022   0.02144   0.04168  -0.59618
   D24        1.40275   0.00010   0.01884   0.02138   0.04017   1.44292
   D25       -2.73923   0.00018   0.02039   0.01272   0.03309  -2.70614
   D26       -2.74981   0.00003   0.01840   0.02349   0.04187  -2.70794
   D27       -0.70920  -0.00002   0.01703   0.02343   0.04035  -0.66885
   D28        1.43201   0.00007   0.01857   0.01477   0.03327   1.46528
   D29        0.44659  -0.00011  -0.01295  -0.01647  -0.02951   0.41707
   D30       -1.24732  -0.00015  -0.01288  -0.03511  -0.04804  -1.29536
   D31       -2.98238  -0.00026  -0.01103  -0.05989  -0.07112  -3.05350
   D32        1.64585  -0.00021  -0.00638  -0.04555  -0.05165   1.59420
   D33       -1.66298   0.00010  -0.01303  -0.02097  -0.03413  -1.69711
   D34        2.92631   0.00006  -0.01296  -0.03961  -0.05266   2.87364
   D35        1.19124  -0.00005  -0.01111  -0.06439  -0.07574   1.11550
   D36       -0.46371   0.00001  -0.00646  -0.05005  -0.05627  -0.51998
   D37        2.56502   0.00000  -0.01063  -0.01921  -0.02990   2.53512
   D38        0.87112  -0.00004  -0.01056  -0.03784  -0.04843   0.82268
   D39       -0.86395  -0.00015  -0.00871  -0.06263  -0.07151  -0.93546
   D40       -2.51890  -0.00009  -0.00406  -0.04829  -0.05204  -2.57094
   D41       -0.28924   0.00001   0.00700   0.01551   0.02259  -0.26665
   D42        1.40103   0.00011   0.01056   0.00524   0.01571   1.41674
   D43       -2.01055   0.00009  -0.00049   0.08720   0.08607  -1.92448
   D44       -3.09414   0.00012   0.01680  -0.01469   0.00230  -3.09184
   D45       -2.50187   0.00015   0.02209  -0.07630  -0.05465  -2.55652
   D46        1.70977   0.00008   0.02284  -0.08371  -0.06120   1.64858
   D47       -0.30524   0.00002   0.02235  -0.08568  -0.06381  -0.36904
   D48       -0.83305   0.00003   0.02990  -0.15379  -0.12339  -0.95644
   D49       -2.90459  -0.00004   0.03065  -0.16120  -0.12994  -3.03453
   D50        1.36358  -0.00010   0.03016  -0.16317  -0.13255   1.23104
   D51        2.03902   0.00001   0.01897  -0.07232  -0.05338   1.98565
   D52       -0.03252  -0.00006   0.01972  -0.07973  -0.05992  -0.09244
   D53       -2.04753  -0.00012   0.01923  -0.08170  -0.06253  -2.11006
   D54        0.27403   0.00001   0.01205  -0.04770  -0.03588   0.23815
   D55       -1.79751  -0.00005   0.01279  -0.05511  -0.04242  -1.83994
   D56        2.47066  -0.00012   0.01230  -0.05708  -0.04503   2.42563
   D57        1.57432  -0.00004  -0.01411   0.01100  -0.00350   1.57082
   D58        2.74110  -0.00015  -0.00796  -0.01546  -0.02396   2.71714
   D59       -1.81891  -0.00010  -0.00777   0.00129  -0.00652  -1.82543
   D60       -0.14641  -0.00003  -0.01166   0.03450   0.02311  -0.12330
   D61       -0.72520   0.00003   0.00139  -0.02470  -0.02336  -0.74856
   D62       -0.70093   0.00002  -0.00053  -0.01748  -0.01801  -0.71894
   D63       -2.93474  -0.00003   0.00190  -0.02550  -0.02367  -2.95841
   D64        1.35495   0.00007   0.00257  -0.02802  -0.02550   1.32946
   D65        2.45299   0.00005   0.00086  -0.02427  -0.02334   2.42965
   D66        2.47727   0.00004  -0.00106  -0.01705  -0.01799   2.45927
   D67        0.24345  -0.00001   0.00137  -0.02508  -0.02365   0.21980
   D68       -1.75003   0.00009   0.00205  -0.02759  -0.02548  -1.77551
   D69       -3.09216   0.00001  -0.00052   0.00052   0.00005  -3.09210
   D70        0.01266  -0.00001   0.00000   0.00018   0.00013   0.01279
   D71       -0.01892   0.00004   0.00893  -0.01383  -0.00523  -0.02414
   D72       -3.12122   0.00006   0.00837  -0.01336  -0.00519  -3.12641
   D73       -1.07854   0.00000   0.00231  -0.00957  -0.00734  -1.08588
   D74        1.02841   0.00002   0.00220  -0.00933  -0.00720   1.02121
   D75        1.06972   0.00004   0.00133  -0.00508  -0.00369   1.06604
   D76       -3.10651   0.00006   0.00122  -0.00484  -0.00355  -3.11006
   D77       -3.11227  -0.00005   0.00126  -0.00685  -0.00558  -3.11785
   D78       -1.00532  -0.00004   0.00116  -0.00661  -0.00545  -1.01077
   D79       -0.33486   0.00000  -0.01079   0.05162   0.04102  -0.29384
   D80        1.66948   0.00004  -0.01180   0.06560   0.05377   1.72324
   D81       -2.57315   0.00000  -0.01230   0.06531   0.05315  -2.52000
   D82       -2.54480   0.00000  -0.01000   0.05111   0.04122  -2.50358
   D83       -0.54046   0.00003  -0.01101   0.06509   0.05396  -0.48650
   D84        1.50010  -0.00001  -0.01152   0.06480   0.05335   1.55345
   D85       -2.97002   0.00000  -0.00950   0.04963   0.04026  -2.92976
   D86       -0.96568   0.00003  -0.01051   0.06361   0.05300  -0.91268
   D87        1.07487  -0.00001  -0.01102   0.06332   0.05239   1.12726
   D88        1.62220   0.00001  -0.01072   0.05394   0.04336   1.66556
   D89       -2.65665   0.00005  -0.01173   0.06793   0.05611  -2.60054
   D90       -0.61609   0.00001  -0.01224   0.06763   0.05549  -0.56060
         Item               Value     Threshold  Converged?
 Maximum Force            0.000493     0.000450     NO 
 RMS     Force            0.000114     0.000300     YES
 Maximum Displacement     0.193348     0.001800     NO 
 RMS     Displacement     0.037975     0.001200     NO 
 Predicted change in Energy=-6.115566D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 21:28:46 2021, MaxMem=  4294967296 cpu:        93.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.483221   -0.627304    0.912933
      2          6           0       -2.846812   -0.065953   -0.448402
      3          6           0       -4.055991   -0.717869   -1.104496
      4          1           0       -3.912494   -1.786268   -1.233397
      5          1           0       -4.211863   -0.267797   -2.078504
      6          1           0       -4.965317   -0.551976   -0.534555
      7          7           0       -1.632157   -0.123128   -1.275207
      8          1           0       -3.056320    0.985622   -0.260502
      9          1           0       -1.613222   -0.983329   -1.808260
     10          1           0       -1.644059    0.630072   -1.947640
     11          8           0       -3.418495   -0.961202    1.753962
     12          1           0       -4.305880   -0.865353    1.401297
     13          8           0       -1.318514   -0.729804    1.260373
     14         29           0        0.017990   -0.016370   -0.078764
     15         17           0       -0.117472    2.360476    0.461440
     16          6           0        2.612106   -0.781731    0.469732
     17          6           0        2.719502   -0.622320   -1.027513
     18          6           0        4.004447    0.057016   -1.477977
     19          1           0        4.069469    1.068310   -1.087217
     20          1           0        4.023193    0.099126   -2.561491
     21          1           0        4.868545   -0.502014   -1.139552
     22          7           0        1.498533    0.059490   -1.487749
     23          1           0        2.697037   -1.638836   -1.414967
     24          1           0        1.676194    1.047687   -1.614292
     25          1           0        1.224437   -0.297027   -2.391291
     26          8           0        3.699337   -1.173041    1.061596
     27          1           0        3.552360   -1.297282    2.006061
     28          8           0        1.565629   -0.594252    1.074082
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516755   0.000000
     3  C    2.559654   1.522357   0.000000
     4  H    2.827145   2.170572   1.085672   0.000000
     5  H    3.473635   2.135729   1.084229   1.763401   0.000000
     6  H    2.874316   2.175249   1.085922   1.766435   1.741330
     7  N    2.401345   1.470462   2.501566   2.822715   2.705753
     8  H    2.075313   1.088582   2.147918   3.059892   2.492282
     9  H    2.878983   2.052446   2.555949   2.502365   2.708866
    10  H    3.235438   2.044206   2.888815   3.390375   2.723401
    11  O    1.301366   2.445138   2.938774   3.138324   3.974674
    12  H    1.901908   2.487833   2.522538   2.818590   3.531986
    13  O    1.219739   2.386693   3.617531   3.750165   4.442186
    14  Cu   2.759122   2.888975   4.259290   4.462558   4.685491
    15  Cl   3.837635   3.763597   5.238349   5.871129   5.488458
    16  C    5.116897   5.581675   6.851700   6.817635   7.302341
    17  C    5.552808   5.623945   6.776604   6.736508   7.019550
    18  C    6.947991   6.929278   8.106208   8.132372   8.244628
    19  H    7.057865   7.037725   8.319486   8.478309   8.446792
    20  H    7.411663   7.189531   8.250063   8.263999   8.257364
    21  H    7.633928   7.758515   8.927215   8.874952   9.131829
    22  N    4.699928   4.469675   5.621735   5.722825   5.750194
    23  H    5.768656   5.843156   6.822607   6.613669   7.074810
    24  H    5.147154   4.801778   6.019554   6.277724   6.051050
    25  H    4.977319   4.516999   5.451227   5.472351   5.445370
    26  O    6.208378   6.808657   8.065002   7.973896   8.559602
    27  H    6.170254   6.963473   8.240042   8.152131   8.833270
    28  O    4.052191   4.697520   6.030265   6.062606   6.589748
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.441283   0.000000
     8  H    2.466493   2.070553   0.000000
     9  H    3.611776   1.012152   2.890476   0.000000
    10  H    3.798000   1.009761   2.228751   1.619704   0.000000
    11  O    2.792388   3.615139   2.824777   3.993610   4.402571
    12  H    2.068958   3.855304   2.783719   4.191131   4.531773
    13  O    4.068484   2.625946   2.876755   3.093160   3.499512
    14  Cu   5.032690   2.041043   3.238579   2.566519   2.583213
    15  Cl   5.742472   3.387993   3.323891   4.309273   3.335930
    16  C    7.647138   4.635983   5.982293   4.804507   5.094292
    17  C    7.700935   4.387195   6.044328   4.417283   4.632038
    18  C    9.039778   5.643126   7.224886   5.722728   5.696893
    19  H    9.195549   5.827813   7.174062   6.084580   5.794548
    20  H    9.237192   5.804042   7.496661   5.788631   5.725073
    21  H    9.852581   6.513147   8.111058   6.533923   6.659477
    22  N    6.562303   3.143206   4.807342   3.297456   3.226909
    23  H    7.788971   4.588990   6.428195   4.377523   4.927149
    24  H    6.916244   3.525759   4.922731   3.870777   3.362975
    25  H    6.467266   3.071810   4.950791   2.977121   3.047065
    26  O    8.832308   5.915049   7.214338   6.041139   6.392073
    27  H    8.919699   6.246965   7.350075   6.428907   6.808025
    28  O    6.726274   3.995867   5.063549   4.308639   4.575136
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959694   0.000000
    13  O    2.169584   2.993758   0.000000
    14  Cu   4.007619   4.648355   2.022008   0.000000
    15  Cl   4.858077   5.369550   3.410370   2.441222   0.000000
    16  C    6.168436   6.980927   4.009686   2.759722   4.162226
    17  C    6.747329   7.437350   4.642364   2.926682   4.377496
    18  C    8.159795   8.843219   6.037513   4.225521   5.104652
    19  H    8.262011   8.948644   6.146117   4.313699   4.647419
    20  H    8.667534   9.274016   6.620242   4.713696   5.603295
    21  H    8.789670   9.526700   6.640122   4.988889   5.968030
    22  N    5.977262   6.549285   4.013840   2.045239   3.421307
    23  H    6.921057   7.587521   4.910034   3.405163   5.238020
    24  H    6.429356   6.966973   4.515689   2.497941   3.041268
    25  H    6.259478   6.729869   4.470855   2.623370   4.123241
    26  O    7.154564   8.018328   5.041310   4.023758   5.235834
    27  H    6.983503   7.893303   4.960191   4.298721   5.406728
    28  O    5.043648   5.886866   2.893330   2.014494   3.455224
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509533   0.000000
    18  C    2.536865   1.521677   0.000000
    19  H    2.823234   2.164303   1.086111   0.000000
    20  H    3.457656   2.138500   1.084494   1.764920   0.000000
    21  H    2.785598   2.155322   1.083379   1.762719   1.760085
    22  N    2.404045   1.472226   2.505935   2.790673   2.743793
    23  H    2.072181   1.088085   2.142243   3.052807   2.468546
    24  H    2.926749   2.054684   2.533924   2.450714   2.702842
    25  H    3.216523   2.049616   2.947532   3.414523   2.831773
    26  O    1.298268   2.372288   2.838233   3.126988   3.853576
    27  H    1.873546   3.217421   3.765239   3.928332   4.799392
    28  O    1.222907   2.397688   3.589566   3.701964   4.442722
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434168   0.000000
    23  H    2.466508   2.079909   0.000000
    24  H    3.580231   1.011983   2.880843   0.000000
    25  H    3.858548   1.009268   2.218606   1.617426   0.000000
    26  O    2.581158   3.586340   2.711998   4.023074   4.337622
    27  H    3.501382   4.273844   3.542833   4.703810   5.075080
    28  O    3.977177   2.644779   2.926876   3.152069   3.494791
                   26         27         28
    26  O    0.000000
    27  H    0.963873   0.000000
    28  O    2.210851   2.304329   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.85D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.547726    0.929255   -0.022561
      2          6           0        2.807393   -0.529700   -0.345930
      3          6           0        3.969050   -0.774421   -1.298944
      4          1           0        3.822704   -0.264012   -2.245913
      5          1           0        4.050567   -1.839169   -1.486609
      6          1           0        4.916689   -0.458857   -0.872769
      7          7           0        1.535811   -1.098376   -0.817041
      8          1           0        3.023989   -0.986339    0.618216
      9          1           0        1.482888   -1.045762   -1.826438
     10          1           0        1.494069   -2.078781   -0.578966
     11          8           0        3.543995    1.749556    0.145100
     12          1           0        4.402603    1.349364   -0.008686
     13          8           0        1.412201    1.346562    0.133008
     14         29           0       -0.022890   -0.072557    0.010005
     15         17           0        0.137962   -0.988440    2.267182
     16          6           0       -2.565393    0.977165   -0.213219
     17          6           0       -2.783058   -0.334992   -0.927049
     18          6           0       -4.101461   -1.008907   -0.576117
     19          1           0       -4.143565   -1.258778    0.480022
     20          1           0       -4.199739   -1.920605   -1.155145
     21          1           0       -4.935198   -0.358707   -0.812405
     22          7           0       -1.603046   -1.177572   -0.671944
     23          1           0       -2.783124   -0.076738   -1.984042
     24          1           0       -1.795230   -1.831580    0.076019
     25          1           0       -1.393781   -1.733730   -1.487737
     26          8           0       -3.604077    1.754182   -0.159569
     27          1           0       -3.387618    2.590315    0.268307
     28          8           0       -1.478579    1.299979    0.245176
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9102030      0.2966206      0.2873606
 Leave Link  202 at Wed Jul  7 21:28:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.8456450725 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2186
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.97D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.63%
 GePol: Cavity surface area                          =    297.117 Ang**2
 GePol: Cavity volume                                =    305.645 Ang**3
 Leave Link  301 at Wed Jul  7 21:28:47 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.36D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.33D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 21:28:49 2021, MaxMem=  4294967296 cpu:        33.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 21:28:50 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989    0.004168    0.001837    0.000860 Ang=   0.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05134607340    
 Leave Link  401 at Wed Jul  7 21:29:23 2021, MaxMem=  4294967296 cpu:       400.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14335788.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    135.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.92D-15 for   1683    437.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for    311.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.23D-13 for   1864   1812.
 E= -2747.58570909942    
 DIIS: error= 1.17D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58570909942     IErMin= 1 ErrMin= 1.17D-03
 ErrMax= 1.17D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-02 BMatP= 1.29D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.445 Goal=   None    Shift=    0.000
 Gap=     0.446 Goal=   None    Shift=    0.000
 GapD=    0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.17D-03 MaxDP=1.36D-01              OVMax= 9.34D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.16D-03    CP:  9.97D-01
 E= -2747.58946126946     Delta-E=       -0.003752170046 Rises=F Damp=F
 DIIS: error= 2.06D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58946126946     IErMin= 2 ErrMin= 2.06D-04
 ErrMax= 2.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-04 BMatP= 1.29D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.06D-03
 Coeff-Com: -0.977D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.975D-01 0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.01D-04 MaxDP=2.98D-02 DE=-3.75D-03 OVMax= 2.71D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.19D-04    CP:  9.98D-01  1.09D+00
 E= -2747.58960673447     Delta-E=       -0.000145465010 Rises=F Damp=F
 DIIS: error= 9.75D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58960673447     IErMin= 3 ErrMin= 9.75D-05
 ErrMax= 9.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.07D-05 BMatP= 2.97D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.456D-01 0.376D+00 0.669D+00
 Coeff:     -0.456D-01 0.376D+00 0.669D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.62D-02 DE=-1.45D-04 OVMax= 8.60D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.90D-05    CP:  9.96D-01  1.08D+00  8.59D-01
 E= -2747.58962518578     Delta-E=       -0.000018451306 Rises=F Damp=F
 DIIS: error= 6.51D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58962518578     IErMin= 4 ErrMin= 6.51D-05
 ErrMax= 6.51D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-05 BMatP= 8.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-03-0.608D-01 0.286D+00 0.775D+00
 Coeff:     -0.144D-03-0.608D-01 0.286D+00 0.775D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.05D-05 MaxDP=1.35D-02 DE=-1.85D-05 OVMax= 1.09D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  9.97D-01  1.08D+00  9.86D-01  8.12D-01
 E= -2747.58963243271     Delta-E=       -0.000007246934 Rises=F Damp=F
 DIIS: error= 5.43D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58963243271     IErMin= 5 ErrMin= 5.43D-05
 ErrMax= 5.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 1.83D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-02-0.586D-01 0.116D+00 0.425D+00 0.515D+00
 Coeff:      0.289D-02-0.586D-01 0.116D+00 0.425D+00 0.515D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.69D-05 MaxDP=6.17D-03 DE=-7.25D-06 OVMax= 6.06D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.97D-01  1.08D+00  9.77D-01  9.68D-01  8.33D-01
 E= -2747.58963504158     Delta-E=       -0.000002608865 Rises=F Damp=F
 DIIS: error= 5.29D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58963504158     IErMin= 6 ErrMin= 5.29D-05
 ErrMax= 5.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 4.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.438D-03 0.316D-01-0.126D+00-0.348D+00-0.870D-01 0.153D+01
 Coeff:     -0.438D-03 0.316D-01-0.126D+00-0.348D+00-0.870D-01 0.153D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.63D-05 MaxDP=4.35D-03 DE=-2.61D-06 OVMax= 1.77D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.94D-05    CP:  9.97D-01  1.08D+00  1.02D+00  1.05D+00  1.34D+00
                    CP:  2.25D+00
 E= -2747.58964096384     Delta-E=       -0.000005922268 Rises=F Damp=F
 DIIS: error= 4.61D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58964096384     IErMin= 7 ErrMin= 4.61D-05
 ErrMax= 4.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 2.08D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-02 0.589D-01-0.126D+00-0.440D+00-0.502D+00 0.297D+00
 Coeff-Com:  0.171D+01
 Coeff:     -0.262D-02 0.589D-01-0.126D+00-0.440D+00-0.502D+00 0.297D+00
 Coeff:      0.171D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.98D-05 MaxDP=7.62D-03 DE=-5.92D-06 OVMax= 3.08D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  9.97D-01  1.08D+00  1.04D+00  1.28D+00  2.20D+00
                    CP:  3.00D+00  1.99D+00
 E= -2747.58964888734     Delta-E=       -0.000007923498 Rises=F Damp=F
 DIIS: error= 3.12D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58964888734     IErMin= 8 ErrMin= 3.12D-05
 ErrMax= 3.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 1.52D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.160D-02 0.129D-01 0.358D-01 0.270D-01-0.274D+00-0.136D+01
 Coeff-Com:  0.130D+01 0.126D+01
 Coeff:     -0.160D-02 0.129D-01 0.358D-01 0.270D-01-0.274D+00-0.136D+01
 Coeff:      0.130D+01 0.126D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.41D-05 MaxDP=9.49D-03 DE=-7.92D-06 OVMax= 3.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.68D-05    CP:  9.97D-01  1.07D+00  1.08D+00  1.50D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.66D+00
 E= -2747.58965494724     Delta-E=       -0.000006059896 Rises=F Damp=F
 DIIS: error= 1.66D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58965494724     IErMin= 9 ErrMin= 1.66D-05
 ErrMax= 1.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 9.83D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.683D-03-0.259D-01 0.817D-01 0.241D+00 0.166D+00-0.792D+00
 Coeff-Com: -0.311D+00 0.516D+00 0.112D+01
 Coeff:      0.683D-03-0.259D-01 0.817D-01 0.241D+00 0.166D+00-0.792D+00
 Coeff:     -0.311D+00 0.516D+00 0.112D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.89D-05 MaxDP=5.97D-03 DE=-6.06D-06 OVMax= 2.56D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.62D-05    CP:  9.97D-01  1.07D+00  1.12D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58965655269     Delta-E=       -0.000001605455 Rises=F Damp=F
 DIIS: error= 5.98D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58965655269     IErMin=10 ErrMin= 5.98D-06
 ErrMax= 5.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-08 BMatP= 2.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-03-0.945D-02 0.169D-01 0.610D-01 0.103D+00-0.158D-01
 Coeff-Com: -0.270D+00-0.874D-01 0.306D+00 0.896D+00
 Coeff:      0.462D-03-0.945D-02 0.169D-01 0.610D-01 0.103D+00-0.158D-01
 Coeff:     -0.270D+00-0.874D-01 0.306D+00 0.896D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.55D-06 MaxDP=1.02D-03 DE=-1.61D-06 OVMax= 5.42D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.71D-06    CP:  9.97D-01  1.07D+00  1.13D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.24D+00
 E= -2747.58965670052     Delta-E=       -0.000000147830 Rises=F Damp=F
 DIIS: error= 5.24D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58965670052     IErMin=11 ErrMin= 5.24D-06
 ErrMax= 5.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 6.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.514D-02-0.178D-01-0.539D-01-0.177D-01 0.184D+00
 Coeff-Com:  0.553D-01-0.162D+00-0.238D+00 0.167D+00 0.108D+01
 Coeff:     -0.105D-03 0.514D-02-0.178D-01-0.539D-01-0.177D-01 0.184D+00
 Coeff:      0.553D-01-0.162D+00-0.238D+00 0.167D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.92D-06 MaxDP=7.40D-04 DE=-1.48D-07 OVMax= 2.71D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  9.97D-01  1.07D+00  1.13D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.89D+00
 E= -2747.58965678128     Delta-E=       -0.000000080759 Rises=F Damp=F
 DIIS: error= 4.56D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58965678128     IErMin=12 ErrMin= 4.56D-06
 ErrMax= 4.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-08 BMatP= 3.37D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.209D-03 0.434D-02-0.775D-02-0.289D-01-0.418D-01 0.103D-01
 Coeff-Com:  0.119D+00 0.284D-01-0.138D+00-0.368D+00 0.387D-01 0.138D+01
 Coeff:     -0.209D-03 0.434D-02-0.775D-02-0.289D-01-0.418D-01 0.103D-01
 Coeff:      0.119D+00 0.284D-01-0.138D+00-0.368D+00 0.387D-01 0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.17D-06 MaxDP=4.84D-04 DE=-8.08D-08 OVMax= 2.46D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  9.97D-01  1.07D+00  1.13D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.37D+00
                    CP:  2.51D+00  2.16D+00
 E= -2747.58965685993     Delta-E=       -0.000000078649 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58965685993     IErMin=13 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-08 BMatP= 2.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.957D-04-0.610D-02 0.224D-01 0.706D-01 0.828D-02-0.239D+00
 Coeff-Com: -0.706D-01 0.248D+00 0.301D+00-0.335D+00-0.164D+01 0.414D+00
 Coeff-Com:  0.223D+01
 Coeff:      0.957D-04-0.610D-02 0.224D-01 0.706D-01 0.828D-02-0.239D+00
 Coeff:     -0.706D-01 0.248D+00 0.301D+00-0.335D+00-0.164D+01 0.414D+00
 Coeff:      0.223D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.97D-06 MaxDP=1.13D-03 DE=-7.86D-08 OVMax= 5.51D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.69D-06    CP:  9.97D-01  1.07D+00  1.14D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58965698291     Delta-E=       -0.000000122977 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58965698291     IErMin=14 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-09 BMatP= 1.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.295D-02 0.637D-02 0.275D-01 0.121D-01-0.261D-01
 Coeff-Com: -0.883D-01 0.428D-01 0.117D+00 0.110D+00-0.416D+00-0.637D+00
 Coeff-Com:  0.577D+00 0.128D+01
 Coeff:      0.106D-03-0.295D-02 0.637D-02 0.275D-01 0.121D-01-0.261D-01
 Coeff:     -0.883D-01 0.428D-01 0.117D+00 0.110D+00-0.416D+00-0.637D+00
 Coeff:      0.577D+00 0.128D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.64D-06 MaxDP=7.23D-04 DE=-1.23D-07 OVMax= 3.66D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.18D-06    CP:  9.97D-01  1.07D+00  1.14D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.58965701409     Delta-E=       -0.000000031177 Rises=F Damp=F
 DIIS: error= 4.17D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58965701409     IErMin=15 ErrMin= 4.17D-07
 ErrMax= 4.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-10 BMatP= 4.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.627D-05 0.438D-03-0.291D-02-0.583D-02-0.411D-03 0.427D-01
 Coeff-Com: -0.129D-01-0.341D-01-0.283D-01 0.950D-01 0.195D+00-0.264D+00
 Coeff-Com: -0.262D+00 0.371D+00 0.907D+00
 Coeff:      0.627D-05 0.438D-03-0.291D-02-0.583D-02-0.411D-03 0.427D-01
 Coeff:     -0.129D-01-0.341D-01-0.283D-01 0.950D-01 0.195D+00-0.264D+00
 Coeff:     -0.262D+00 0.371D+00 0.907D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.70D-04 DE=-3.12D-08 OVMax= 8.69D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.01D-07    CP:  9.97D-01  1.07D+00  1.14D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.28D+00
 E= -2747.58965701613     Delta-E=       -0.000000002045 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58965701613     IErMin=16 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-10 BMatP= 8.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.204D-04 0.895D-03-0.298D-02-0.913D-02-0.346D-02 0.288D-01
 Coeff-Com:  0.127D-01-0.268D-01-0.418D-01 0.248D-01 0.201D+00 0.167D-01
 Coeff-Com: -0.277D+00-0.121D+00 0.466D+00 0.732D+00
 Coeff:     -0.204D-04 0.895D-03-0.298D-02-0.913D-02-0.346D-02 0.288D-01
 Coeff:      0.127D-01-0.268D-01-0.418D-01 0.248D-01 0.201D+00 0.167D-01
 Coeff:     -0.277D+00-0.121D+00 0.466D+00 0.732D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.03D-07 MaxDP=1.00D-04 DE=-2.05D-09 OVMax= 2.35D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  9.97D-01  1.07D+00  1.14D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00  1.42D+00
                    CP:  1.46D+00
 E= -2747.58965701647     Delta-E=       -0.000000000338 Rises=F Damp=F
 DIIS: error= 8.30D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58965701647     IErMin=17 ErrMin= 8.30D-08
 ErrMax= 8.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 3.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-05 0.993D-04-0.140D-03-0.760D-03-0.121D-02-0.307D-03
 Coeff-Com:  0.388D-02 0.531D-03-0.445D-02-0.784D-02 0.164D-01 0.476D-01
 Coeff-Com: -0.261D-01-0.936D-01-0.503D-01 0.196D+00 0.921D+00
 Coeff:     -0.437D-05 0.993D-04-0.140D-03-0.760D-03-0.121D-02-0.307D-03
 Coeff:      0.388D-02 0.531D-03-0.445D-02-0.784D-02 0.164D-01 0.476D-01
 Coeff:     -0.261D-01-0.936D-01-0.503D-01 0.196D+00 0.921D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=2.98D-05 DE=-3.38D-10 OVMax= 4.88D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  9.97D-01  1.07D+00  1.14D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.45D+00
                    CP:  1.61D+00  1.43D+00
 E= -2747.58965701635     Delta-E=        0.000000000121 Rises=F Damp=F
 DIIS: error= 3.84D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58965701647     IErMin=18 ErrMin= 3.84D-08
 ErrMax= 3.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-12 BMatP= 3.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.203D-05-0.117D-03 0.426D-03 0.131D-02-0.338D-05-0.437D-02
 Coeff-Com: -0.125D-02 0.475D-02 0.540D-02-0.635D-02-0.300D-01 0.897D-02
 Coeff-Com:  0.415D-01 0.349D-05-0.100D+00-0.934D-01 0.230D+00 0.944D+00
 Coeff:      0.203D-05-0.117D-03 0.426D-03 0.131D-02-0.338D-05-0.437D-02
 Coeff:     -0.125D-02 0.475D-02 0.540D-02-0.635D-02-0.300D-01 0.897D-02
 Coeff:      0.415D-01 0.349D-05-0.100D+00-0.934D-01 0.230D+00 0.944D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.35D-08 MaxDP=1.07D-05 DE= 1.21D-10 OVMax= 1.07D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.34D-08    CP:  9.97D-01  1.07D+00  1.14D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.47D+00
                    CP:  1.64D+00  1.58D+00  1.20D+00
 E= -2747.58965701635     Delta-E=       -0.000000000001 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58965701647     IErMin=19 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-13 BMatP= 6.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.511D-06-0.216D-04 0.631D-04 0.232D-03 0.144D-03-0.664D-03
 Coeff-Com: -0.324D-03 0.574D-03 0.103D-02-0.821D-03-0.640D-02-0.355D-02
 Coeff-Com:  0.989D-02 0.102D-01-0.631D-02-0.367D-01-0.765D-01 0.117D+00
 Coeff-Com:  0.992D+00
 Coeff:      0.511D-06-0.216D-04 0.631D-04 0.232D-03 0.144D-03-0.664D-03
 Coeff:     -0.324D-03 0.574D-03 0.103D-02-0.821D-03-0.640D-02-0.355D-02
 Coeff:      0.989D-02 0.102D-01-0.631D-02-0.367D-01-0.765D-01 0.117D+00
 Coeff:      0.992D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.99D-06 DE=-9.09D-13 OVMax= 5.39D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.13D-08    CP:  9.97D-01  1.07D+00  1.14D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.31D+00  1.46D+00
                    CP:  1.64D+00  1.56D+00  1.13D+00  1.26D+00
 E= -2747.58965701638     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58965701647     IErMin=20 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 8.93D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.292D-06 0.166D-04-0.583D-04-0.188D-03 0.370D-04 0.579D-03
 Coeff-Com:  0.197D-03-0.704D-03-0.749D-03 0.947D-03 0.419D-02-0.160D-02
 Coeff-Com: -0.584D-02 0.517D-03 0.161D-01 0.140D-01-0.435D-01-0.160D+00
 Coeff-Com:  0.349D-01 0.114D+01
 Coeff:     -0.292D-06 0.166D-04-0.583D-04-0.188D-03 0.370D-04 0.579D-03
 Coeff:      0.197D-03-0.704D-03-0.749D-03 0.947D-03 0.419D-02-0.160D-02
 Coeff:     -0.584D-02 0.517D-03 0.161D-01 0.140D-01-0.435D-01-0.160D+00
 Coeff:      0.349D-01 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=2.49D-06 DE=-3.09D-11 OVMax= 5.86D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58965701649     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58965701649     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 3.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-05-0.156D-04-0.648D-04-0.152D-05 0.184D-03 0.509D-04
 Coeff-Com: -0.220D-03-0.246D-03 0.514D-03 0.217D-02 0.523D-03-0.361D-02
 Coeff-Com: -0.245D-02 0.419D-02 0.129D-01 0.140D-01-0.627D-01-0.303D+00
 Coeff-Com:  0.228D+00 0.111D+01
 Coeff:      0.447D-05-0.156D-04-0.648D-04-0.152D-05 0.184D-03 0.509D-04
 Coeff:     -0.220D-03-0.246D-03 0.514D-03 0.217D-02 0.523D-03-0.361D-02
 Coeff:     -0.245D-02 0.419D-02 0.129D-01 0.140D-01-0.627D-01-0.303D+00
 Coeff:      0.228D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=5.40D-06 DE=-1.11D-10 OVMax= 5.80D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  1.00D+00
 E= -2747.58965701651     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58965701651     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 1.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-05 0.124D-04-0.563D-04-0.529D-04-0.226D-05 0.162D-03
 Coeff-Com:  0.802D-04-0.285D-03-0.787D-03 0.895D-03 0.119D-02-0.819D-03
 Coeff-Com: -0.600D-02-0.394D-02 0.222D-01 0.682D-01-0.595D-01-0.576D+00
 Coeff-Com:  0.154D+00 0.140D+01
 Coeff:      0.333D-05 0.124D-04-0.563D-04-0.529D-04-0.226D-05 0.162D-03
 Coeff:      0.802D-04-0.285D-03-0.787D-03 0.895D-03 0.119D-02-0.819D-03
 Coeff:     -0.600D-02-0.394D-02 0.222D-01 0.682D-01-0.595D-01-0.576D+00
 Coeff:      0.154D+00 0.140D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.42D-08 MaxDP=2.38D-06 DE=-1.82D-11 OVMax= 7.70D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.89D-09    CP:  1.00D+00  1.49D+00
 E= -2747.58965701648     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 9.95D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58965701651     IErMin=20 ErrMin= 9.95D-09
 ErrMax= 9.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-14 BMatP= 1.22D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04-0.293D-04-0.156D-04-0.777D-05 0.951D-04 0.272D-04
 Coeff-Com: -0.348D-03-0.114D-02-0.466D-03 0.221D-02 0.188D-02-0.247D-02
 Coeff-Com: -0.956D-02-0.122D-01 0.467D-01 0.243D+00-0.196D+00-0.883D+00
 Coeff-Com:  0.608D-01 0.175D+01
 Coeff:      0.199D-04-0.293D-04-0.156D-04-0.777D-05 0.951D-04 0.272D-04
 Coeff:     -0.348D-03-0.114D-02-0.466D-03 0.221D-02 0.188D-02-0.247D-02
 Coeff:     -0.956D-02-0.122D-01 0.467D-01 0.243D+00-0.196D+00-0.883D+00
 Coeff:      0.608D-01 0.175D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.39D-06 DE= 2.73D-11 OVMax= 1.03D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.51D-09    CP:  1.00D+00  1.21D+00  2.63D+00
 E= -2747.58965701662     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 5.90D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58965701662     IErMin=20 ErrMin= 5.90D-09
 ErrMax= 5.90D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-14 BMatP= 7.14D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.73D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.02D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.18D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.26D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.36D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.179D-04-0.212D-03-0.392D-03 0.351D-03 0.797D-03 0.991D-03
 Coeff-Com: -0.243D-03-0.651D-02-0.132D-01 0.350D-01 0.193D+00-0.116D+00
 Coeff-Com: -0.594D+00 0.618D-01 0.144D+01
 Coeff:     -0.179D-04-0.212D-03-0.392D-03 0.351D-03 0.797D-03 0.991D-03
 Coeff:     -0.243D-03-0.651D-02-0.132D-01 0.350D-01 0.193D+00-0.116D+00
 Coeff:     -0.594D+00 0.618D-01 0.144D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.71D-09 MaxDP=1.02D-06 DE=-1.40D-10 OVMax= 7.21D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.63D-09    CP:  1.00D+00  1.11D+00  3.00D+00  1.53D+00
 E= -2747.58965701658     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 2.96D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58965701662     IErMin=16 ErrMin= 2.96D-09
 ErrMax= 2.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 2.92D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.68D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.202D-03 0.107D-03-0.456D-03-0.259D-03 0.977D-03 0.229D-02
 Coeff-Com: -0.395D-03-0.192D-01-0.525D-01 0.138D+00 0.245D+00-0.213D+00
 Coeff-Com: -0.635D+00 0.364D+00 0.117D+01
 Coeff:      0.202D-03 0.107D-03-0.456D-03-0.259D-03 0.977D-03 0.229D-02
 Coeff:     -0.395D-03-0.192D-01-0.525D-01 0.138D+00 0.245D+00-0.213D+00
 Coeff:     -0.635D+00 0.364D+00 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.05D-09 MaxDP=5.91D-07 DE= 4.27D-11 OVMax= 4.56D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.58965702     A.U. after   25 cycles
            NFock= 25  Conv=0.41D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739172100643D+03 PE=-9.636868576760D+03 EE= 2.585261174028D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 21:35:32 2021, MaxMem=  4294967296 cpu:      4623.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.15817613D+03


 **** Warning!!: The largest beta MO coefficient is  0.16063218D+03

 Leave Link  801 at Wed Jul  7 21:35:33 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 21:35:37 2021, MaxMem=  4294967296 cpu:        57.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 21:35:37 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 21:42:09 2021, MaxMem=  4294967296 cpu:      4744.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-01 6.79D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.85D-03 4.00D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.16D-05 7.43D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.72D-07 4.48D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.54D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-11 2.97D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.48D-13 1.78D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-15 3.01D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.49D-16 1.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.16 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 22:07:20 2021, MaxMem=  4294967296 cpu:     19061.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Wed Jul  7 22:07:41 2021, MaxMem=  4294967296 cpu:       253.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 22:07:41 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 22:12:19 2021, MaxMem=  4294967296 cpu:      3524.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.09912617D-01-1.17571279D+00-5.44552485D+00
 Polarizability= 1.83140053D+02-1.14075369D+00 1.46792005D+02
                 1.82649477D+00 3.79536335D+00 1.38538704D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000128374    0.000166109   -0.000063342
      2        6          -0.000153778    0.000155231    0.000031984
      3        6           0.000080869   -0.000013076   -0.000017581
      4        1           0.000087853   -0.000107642    0.000013777
      5        1          -0.000012859   -0.000026852    0.000006609
      6        1          -0.000002396    0.000034426    0.000023250
      7        7           0.000032348   -0.000158310   -0.000060040
      8        1          -0.000078887    0.000114934   -0.000051014
      9        1          -0.000124206    0.000144266   -0.000022972
     10        1          -0.000006818   -0.000092694   -0.000121924
     11        8           0.000034262   -0.000076717    0.000029972
     12        1          -0.000014955   -0.000074275    0.000020327
     13        8           0.000261159   -0.000134638    0.000251532
     14       29          -0.000289632    0.000132354   -0.000131105
     15       17          -0.000025234    0.000037014    0.000018629
     16        6          -0.000150379   -0.000013875   -0.000004190
     17        6           0.000012926   -0.000061364    0.000072622
     18        6          -0.000024475   -0.000000073    0.000047471
     19        1          -0.000017119    0.000019305    0.000018824
     20        1          -0.000009453   -0.000009980   -0.000011158
     21        1          -0.000004162   -0.000007846   -0.000014244
     22        7           0.000068296   -0.000000953    0.000143825
     23        1           0.000012640   -0.000082357    0.000001871
     24        1           0.000021527    0.000028057    0.000000775
     25        1           0.000124665   -0.000010389    0.000163888
     26        8          -0.000058522    0.000035755   -0.000063364
     27        1           0.000009943    0.000039875   -0.000001411
     28        8           0.000354760   -0.000036285   -0.000283012
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000354760 RMS     0.000100767
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 22:12:20 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000252917 RMS     0.000061529
 Search for a local minimum.
 Step number  20 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61529D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.11D-05 DEPred=-6.12D-05 R= 8.36D-01
 TightC=F SS=  1.41D+00  RLast= 4.17D-01 DXNew= 6.3067D-01 1.2522D+00
 Trust test= 8.36D-01 RLast= 4.17D-01 DXMaxT set to 6.31D-01
 ITU=  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1  0
     Eigenvalues ---   -0.00031   0.00037   0.00176   0.00255   0.00267
     Eigenvalues ---    0.00322   0.00372   0.00455   0.00689   0.01089
     Eigenvalues ---    0.01256   0.01515   0.01593   0.01675   0.02028
     Eigenvalues ---    0.02307   0.02711   0.02907   0.02958   0.03196
     Eigenvalues ---    0.03641   0.03970   0.04021   0.04307   0.04456
     Eigenvalues ---    0.04698   0.04775   0.04808   0.04915   0.05031
     Eigenvalues ---    0.05109   0.05333   0.05781   0.06364   0.06876
     Eigenvalues ---    0.07859   0.08054   0.08398   0.09039   0.09838
     Eigenvalues ---    0.11167   0.12681   0.13133   0.13447   0.13990
     Eigenvalues ---    0.15861   0.15959   0.16563   0.17047   0.17796
     Eigenvalues ---    0.19859   0.21182   0.23795   0.25228   0.29599
     Eigenvalues ---    0.30157   0.30731   0.31588   0.33124   0.33776
     Eigenvalues ---    0.34063   0.35914   0.35956   0.36059   0.36226
     Eigenvalues ---    0.36370   0.36883   0.37417   0.47009   0.47020
     Eigenvalues ---    0.48039   0.48118   0.50987   0.51561   0.55228
     Eigenvalues ---    0.56153   0.80630   0.82616
 Eigenvalue     1 is  -3.05D-04 should be greater than     0.000000 Eigenvector:
                          D49       D50       D48       D46       D47
   1                    0.24782   0.24727   0.24352   0.24050   0.23996
                          D45       D44       D52       D53       D51
   1                    0.23620   0.19187   0.16208   0.16154   0.15778
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.70494078D-04 EMin=-3.05367063D-04
 Quintic linear search produced a step of -0.12342.
 Iteration  1 RMS(Cart)=  0.17985152 RMS(Int)=  0.01332478
 Iteration  2 RMS(Cart)=  0.02672922 RMS(Int)=  0.00136623
 Iteration  3 RMS(Cart)=  0.00034113 RMS(Int)=  0.00135463
 Iteration  4 RMS(Cart)=  0.00000119 RMS(Int)=  0.00135463
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00135463
 ITry= 1 IFail=0 DXMaxC= 7.83D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86625   0.00005   0.00013  -0.00090   0.00249   2.86874
    R2        2.45923   0.00006  -0.00008   0.00067   0.00059   2.45982
    R3        2.30497   0.00014   0.00016  -0.00021   0.00189   2.30687
    R4        2.87684  -0.00009   0.00001   0.00283   0.00284   2.87968
    R5        2.77877   0.00005  -0.00013   0.00021   0.00084   2.77961
    R6        2.05712   0.00012   0.00008   0.00026   0.00034   2.05746
    R7        2.05162   0.00011   0.00000   0.00363   0.00364   2.05526
    R8        2.04890  -0.00001  -0.00001  -0.00041  -0.00042   2.04848
    R9        2.05210   0.00002   0.00007  -0.00036  -0.00029   2.05181
   R10        1.91269  -0.00012   0.00006  -0.00073  -0.00067   1.91202
   R11        1.90817   0.00002  -0.00005  -0.00040  -0.00045   1.90772
   R12        3.85701   0.00025   0.00030   0.02837   0.02607   3.88309
   R13        1.81356   0.00000   0.00003   0.00043   0.00046   1.81402
   R14        3.82104   0.00007  -0.00162  -0.02712  -0.03028   3.79077
   R15        4.61324   0.00004   0.00173  -0.03959  -0.03787   4.57537
   R16        3.86494  -0.00002  -0.00096  -0.00579  -0.00514   3.85980
   R17        3.80684   0.00006   0.00140   0.04472   0.04772   3.85456
   R18        2.85260  -0.00022  -0.00008  -0.00124  -0.00374   2.84887
   R19        2.45337  -0.00009   0.00000   0.00121   0.00121   2.45458
   R20        2.31096  -0.00025  -0.00005  -0.00168  -0.00272   2.30823
   R21        2.87555  -0.00005  -0.00008  -0.00016  -0.00025   2.87530
   R22        4.04118  -0.00002   0.00002   0.00106   0.00112   4.04230
   R23        2.78210   0.00000  -0.00005  -0.00030  -0.00150   2.78060
   R24        2.05618   0.00008   0.00004   0.00127   0.00131   2.05749
   R25        2.05245   0.00002   0.00002   0.00038   0.00040   2.05285
   R26        2.04940   0.00003   0.00002  -0.00016  -0.00021   2.04919
   R27        2.04729   0.00000   0.00001   0.00020   0.00020   2.04749
   R28        1.91237   0.00003   0.00009   0.00105   0.00114   1.91351
   R29        1.90724  -0.00018   0.00001   0.00047   0.00048   1.90772
   R30        1.82146  -0.00001   0.00001  -0.00026  -0.00025   1.82121
    A1        2.09754   0.00014   0.00007  -0.00243  -0.00260   2.09494
    A2        2.11258  -0.00001  -0.00016   0.00759   0.00776   2.12034
    A3        2.07215  -0.00013   0.00008  -0.00438  -0.00455   2.06760
    A4        2.00284  -0.00001   0.00027  -0.02224  -0.02212   1.98072
    A5        1.86738  -0.00003  -0.00042   0.00494   0.00391   1.87129
    A6        1.82217   0.00005  -0.00008   0.01519   0.01515   1.83732
    A7        1.97918  -0.00008   0.00048  -0.01467  -0.01414   1.96505
    A8        1.91261   0.00002  -0.00009   0.00302   0.00307   1.91568
    A9        1.86878   0.00006  -0.00024   0.01885   0.01849   1.88727
   A10        1.94722  -0.00010   0.00033  -0.01069  -0.01036   1.93686
   A11        1.90031   0.00005   0.00000   0.00165   0.00165   1.90197
   A12        1.95358  -0.00003  -0.00019   0.00185   0.00166   1.95523
   A13        1.89742   0.00002   0.00002   0.00239   0.00241   1.89983
   A14        1.90004   0.00007  -0.00012   0.00239   0.00226   1.90230
   A15        1.86261   0.00000  -0.00006   0.00306   0.00299   1.86560
   A16        1.92263  -0.00007   0.00043  -0.01649  -0.01428   1.90836
   A17        1.91314   0.00001   0.00007   0.00655   0.00827   1.92141
   A18        1.91368   0.00004  -0.00141   0.02982   0.02198   1.93566
   A19        1.85818  -0.00005  -0.00009  -0.00550  -0.00650   1.85167
   A20        1.91564   0.00004  -0.00035  -0.03017  -0.02846   1.88717
   A21        1.94001   0.00004   0.00140   0.01423   0.01689   1.95689
   A22        1.98387   0.00008  -0.00033   0.00202   0.00170   1.98556
   A23        1.99638   0.00005  -0.00044   0.02513   0.01920   2.01559
   A24        1.40542  -0.00005   0.00009   0.00223   0.00501   1.41044
   A25        1.70700  -0.00001   0.00050   0.08900   0.09046   1.79746
   A26        1.75520   0.00009   0.00195  -0.00327  -0.00436   1.75085
   A27        2.79808  -0.00004  -0.00232  -0.12359  -0.12663   2.67145
   A28        1.73179   0.00002  -0.00218   0.00437   0.00141   1.73320
   A29        2.81712  -0.00010   0.00490   0.01067   0.01546   2.83258
   A30        1.59838   0.00003  -0.00015  -0.02114  -0.01311   1.58527
   A31        1.72794   0.00007  -0.00319  -0.02039  -0.02368   1.70426
   A32        1.76735   0.00005   0.00179   0.03902   0.04121   1.80856
   A33        1.41896  -0.00011  -0.00069  -0.01278  -0.01888   1.40009
   A34        2.00912  -0.00005   0.00026   0.00039   0.00197   2.01109
   A35        2.13514   0.00002  -0.00038  -0.00242  -0.00542   2.12972
   A36        2.13831   0.00003   0.00012   0.00218   0.00362   2.14193
   A37        1.98323  -0.00002   0.00028   0.00102   0.00153   1.98477
   A38        2.48238  -0.00001   0.00029   0.00115   0.00152   2.48390
   A39        1.87546  -0.00001  -0.00061  -0.00476  -0.00757   1.86789
   A40        1.82664   0.00000  -0.00002   0.00250   0.00333   1.82998
   A41        1.98342   0.00000   0.00018   0.00664   0.00842   1.99185
   A42        1.90614   0.00001   0.00010  -0.00129  -0.00161   1.90453
   A43        1.69623   0.00000   0.00001  -0.00050   0.00139   1.69762
   A44        1.64319   0.00001   0.00035   0.00510   0.00500   1.64819
   A45        1.87991   0.00002   0.00004  -0.00477  -0.00487   1.87504
   A46        1.93878  -0.00003   0.00005   0.00430   0.00438   1.94316
   A47        1.92908  -0.00001  -0.00006  -0.00281  -0.00292   1.92617
   A48        1.89892   0.00002  -0.00002  -0.00058  -0.00055   1.89837
   A49        1.89687   0.00002  -0.00001  -0.00087  -0.00088   1.89599
   A50        1.89478   0.00000  -0.00003  -0.00108  -0.00122   1.89356
   A51        1.94745   0.00002   0.00011  -0.00466  -0.00516   1.94230
   A52        1.82291  -0.00001  -0.00129  -0.00370  -0.00412   1.81879
   A53        1.99001   0.00005   0.00095   0.01221   0.01270   2.00271
   A54        1.92381   0.00002  -0.00008   0.00345   0.00343   1.92724
   A55        1.91931  -0.00008   0.00019  -0.00479  -0.00424   1.91507
   A56        1.85529   0.00002   0.00001  -0.00229  -0.00242   1.85287
   A57        1.93677   0.00000  -0.00005  -0.00142  -0.00148   1.93529
   A58        2.00268   0.00008  -0.00013  -0.00940  -0.00810   1.99458
    D1       -0.67536  -0.00001   0.00232  -0.07425  -0.07182  -0.74718
    D2       -2.88739   0.00012   0.00184  -0.04275  -0.04088  -2.92827
    D3        1.41845   0.00004   0.00231  -0.07269  -0.07037   1.34808
    D4        2.51291  -0.00010   0.00252  -0.09382  -0.09150   2.42141
    D5        0.30088   0.00003   0.00204  -0.06232  -0.06056   0.24032
    D6       -1.67646  -0.00005   0.00251  -0.09226  -0.09005  -1.76651
    D7        0.06152   0.00001   0.00031  -0.00894  -0.00873   0.05279
    D8       -3.12568   0.00010   0.00010   0.01050   0.01069  -3.11499
    D9        0.04841  -0.00003   0.00117  -0.03231  -0.03062   0.01778
   D10       -3.04717  -0.00013   0.00137  -0.05165  -0.05005  -3.09723
   D11       -1.01825   0.00006   0.00023   0.03546   0.03565  -0.98260
   D12       -3.11241   0.00007  -0.00001   0.03807   0.03801  -3.07440
   D13        1.11581   0.00006   0.00018   0.03214   0.03228   1.14809
   D14        1.13513  -0.00005   0.00027   0.01170   0.01204   1.14718
   D15       -0.95903  -0.00004   0.00003   0.01430   0.01441  -0.94462
   D16       -3.01399  -0.00005   0.00022   0.00837   0.00867  -3.00532
   D17       -3.06115  -0.00001   0.00022   0.02816   0.02836  -3.03279
   D18        1.12787   0.00000  -0.00002   0.03077   0.03073   1.15860
   D19       -0.92709  -0.00001   0.00017   0.02484   0.02499  -0.90210
   D20        1.62981   0.00002  -0.00479   0.09344   0.08797   1.71778
   D21       -2.61428  -0.00009  -0.00460   0.08099   0.07658  -2.53770
   D22       -0.48015  -0.00001  -0.00372   0.12222   0.11844  -0.36171
   D23       -0.59618   0.00011  -0.00514   0.12913   0.12343  -0.47275
   D24        1.44292   0.00001  -0.00496   0.11668   0.11204   1.55496
   D25       -2.70614   0.00008  -0.00408   0.15791   0.15390  -2.55224
   D26       -2.70794   0.00009  -0.00517   0.12143   0.11573  -2.59222
   D27       -0.66885  -0.00002  -0.00498   0.10897   0.10434  -0.56451
   D28        1.46528   0.00006  -0.00411   0.15021   0.14620   1.61148
   D29        0.41707   0.00000   0.00364  -0.11170  -0.10775   0.30933
   D30       -1.29536  -0.00002   0.00593  -0.10316  -0.09727  -1.39263
   D31       -3.05350  -0.00010   0.00878  -0.10075  -0.09171   3.13797
   D32        1.59420   0.00000   0.00637  -0.00784  -0.00407   1.59013
   D33       -1.69711   0.00004   0.00421  -0.09112  -0.08575  -1.78286
   D34        2.87364   0.00002   0.00650  -0.08257  -0.07527   2.79837
   D35        1.11550  -0.00006   0.00935  -0.08016  -0.06971   1.04579
   D36       -0.51998   0.00004   0.00694   0.01275   0.01793  -0.50205
   D37        2.53512   0.00006   0.00369  -0.07417  -0.07003   2.46509
   D38        0.82268   0.00004   0.00598  -0.06562  -0.05956   0.76313
   D39       -0.93546  -0.00004   0.00883  -0.06321  -0.05399  -0.98945
   D40       -2.57094   0.00006   0.00642   0.02970   0.03364  -2.53730
   D41       -0.26665   0.00003  -0.00279   0.08388   0.07989  -0.18676
   D42        1.41674   0.00001  -0.00194   0.17469   0.17292   1.58966
   D43       -1.92448  -0.00009  -0.01062   0.08654   0.07696  -1.84752
   D44       -3.09184   0.00006  -0.00028   0.21094   0.21257  -2.87927
   D45       -2.55652   0.00004   0.00674   0.23570   0.24323  -2.31329
   D46        1.64858   0.00002   0.00755   0.23619   0.24421   1.89279
   D47       -0.36904  -0.00002   0.00787   0.23513   0.24335  -0.12569
   D48       -0.95644   0.00011   0.01523   0.23590   0.25047  -0.70597
   D49       -3.03453   0.00009   0.01604   0.23639   0.25145  -2.78308
   D50        1.23104   0.00005   0.01636   0.23533   0.25060   1.48163
   D51        1.98565   0.00001   0.00659   0.14860   0.15570   2.14135
   D52       -0.09244  -0.00001   0.00740   0.14909   0.15668   0.06424
   D53       -2.11006  -0.00005   0.00772   0.14803   0.15582  -1.95424
   D54        0.23815  -0.00001   0.00443   0.10789   0.11263   0.35078
   D55       -1.83994  -0.00003   0.00524   0.10838   0.11362  -1.72632
   D56        2.42563  -0.00007   0.00556   0.10732   0.11276   2.53839
   D57        1.57082  -0.00005   0.00043  -0.16373  -0.15948   1.41134
   D58        2.71714  -0.00007   0.00296  -0.06874  -0.06498   2.65216
   D59       -1.82543  -0.00004   0.00080  -0.06622  -0.06408  -1.88951
   D60       -0.12330   0.00001  -0.00285  -0.09448  -0.09810  -0.22139
   D61       -0.74856   0.00000   0.00288   0.04013   0.04311  -0.70545
   D62       -0.71894   0.00000   0.00222   0.02599   0.02778  -0.69116
   D63       -2.95841   0.00002   0.00292   0.03444   0.03692  -2.92149
   D64        1.32946   0.00000   0.00315   0.04073   0.04414   1.37360
   D65        2.42965   0.00000   0.00288   0.03570   0.03769   2.46735
   D66        2.45927  -0.00001   0.00222   0.02155   0.02236   2.48163
   D67        0.21980   0.00001   0.00292   0.03001   0.03150   0.25131
   D68       -1.77551  -0.00001   0.00314   0.03629   0.03872  -1.73679
   D69       -3.09210  -0.00002  -0.00001  -0.00482  -0.00529  -3.09740
   D70        0.01279  -0.00002  -0.00002  -0.00049  -0.00004   0.01275
   D71       -0.02414  -0.00002   0.00064   0.06151   0.06320   0.03906
   D72       -3.12641  -0.00002   0.00064   0.05679   0.05743  -3.06898
   D73       -1.08588   0.00001   0.00091   0.02069   0.02239  -1.06349
   D74        1.02121   0.00001   0.00089   0.02056   0.02223   1.04344
   D75        1.06604  -0.00001   0.00045   0.02042   0.02018   1.08622
   D76       -3.11006  -0.00001   0.00044   0.02030   0.02002  -3.09005
   D77       -3.11785   0.00002   0.00069   0.01780   0.01836  -3.09949
   D78       -1.01077   0.00002   0.00067   0.01768   0.01820  -0.99257
   D79       -0.29384  -0.00001  -0.00506  -0.10491  -0.11103  -0.40487
   D80        1.72324   0.00000  -0.00664  -0.11013  -0.11708   1.60616
   D81       -2.52000  -0.00002  -0.00656  -0.11373  -0.12053  -2.64054
   D82       -2.50358   0.00002  -0.00509  -0.10729  -0.11315  -2.61672
   D83       -0.48650   0.00003  -0.00666  -0.11251  -0.11919  -0.60569
   D84        1.55345   0.00001  -0.00658  -0.11611  -0.12265   1.43080
   D85       -2.92976   0.00001  -0.00497  -0.10207  -0.10805  -3.03781
   D86       -0.91268   0.00001  -0.00654  -0.10729  -0.11409  -1.02677
   D87        1.12726   0.00000  -0.00647  -0.11089  -0.11755   1.00971
   D88        1.66556   0.00000  -0.00535  -0.10654  -0.11302   1.55254
   D89       -2.60054   0.00000  -0.00692  -0.11175  -0.11906  -2.71960
   D90       -0.56060  -0.00001  -0.00685  -0.11535  -0.12252  -0.68312
         Item               Value     Threshold  Converged?
 Maximum Force            0.000253     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     0.782913     0.001800     NO 
 RMS     Displacement     0.193796     0.001200     NO 
 Predicted change in Energy=-3.080589D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 22:12:27 2021, MaxMem=  4294967296 cpu:        83.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.486366   -0.477007    0.934909
      2          6           0       -2.869169   -0.061477   -0.474112
      3          6           0       -3.905215   -0.975794   -1.116593
      4          1           0       -3.562123   -2.007827   -1.124520
      5          1           0       -4.073436   -0.654737   -2.138208
      6          1           0       -4.863400   -0.925831   -0.608377
      7          7           0       -1.626289    0.021519   -1.256371
      8          1           0       -3.275661    0.943794   -0.376167
      9          1           0       -1.508810   -0.829963   -1.790145
     10          1           0       -1.691128    0.768709   -1.932119
     11          8           0       -3.405737   -0.856350    1.774685
     12          1           0       -4.287665   -0.883318    1.396588
     13          8           0       -1.327987   -0.439342    1.318243
     14         29           0        0.003590    0.232911   -0.023010
     15         17           0       -0.036514    2.589131    0.532643
     16          6           0        2.536088   -0.799026    0.449399
     17          6           0        2.612459   -0.588975   -1.041497
     18          6           0        3.976473   -0.118259   -1.524186
     19          1           0        4.244343    0.836941   -1.081540
     20          1           0        3.954714   -0.009094   -2.602842
     21          1           0        4.738445   -0.844544   -1.267567
     22          7           0        1.503211    0.305721   -1.407828
     23          1           0        2.399348   -1.565962   -1.472219
     24          1           0        1.808356    1.271125   -1.393218
     25          1           0        1.212364    0.117273   -2.355999
     26          8           0        3.581890   -1.353017    0.984707
     27          1           0        3.450872   -1.493271    1.929143
     28          8           0        1.544306   -0.498391    1.095900
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.518073   0.000000
     3  C    2.543734   1.523860   0.000000
     4  H    2.782429   2.165986   1.087597   0.000000
     5  H    3.463297   2.138090   1.084008   1.766311   0.000000
     6  H    2.869401   2.177634   1.085771   1.769305   1.742962
     7  N    2.406235   1.470907   2.491520   2.807683   2.687654
     8  H    2.088201   1.088760   2.151601   3.058457   2.509289
     9  H    2.916525   2.042815   2.493531   2.458966   2.594062
    10  H    3.225532   2.050066   2.934374   3.444124   2.782815
    11  O    1.301678   2.444753   2.936534   3.123419   3.974569
    12  H    1.903395   2.487383   2.543796   2.854281   3.548651
    13  O    1.220740   2.393860   3.585849   3.663141   4.419382
    14  Cu   2.760702   2.922824   4.235050   4.352992   4.678046
    15  Cl   3.945225   4.007894   5.513213   6.025623   5.826909
    16  C    5.056132   5.532961   6.631287   6.413002   7.099460
    17  C    5.469619   5.536102   6.529574   6.336047   6.775565
    18  C    6.924171   6.925944   7.938671   7.782071   8.091098
    19  H    7.148075   7.195705   8.348804   8.308758   8.516284
    20  H    7.363568   7.148399   8.057414   7.917272   8.067461
    21  H    7.562003   7.688860   8.645975   8.382906   8.856822
    22  N    4.692314   4.486019   5.565803   5.575874   5.705692
    23  H    5.554304   5.569288   6.342104   5.987927   6.570449
    24  H    5.188525   4.949730   6.145735   6.298077   6.233733
    25  H    4.986367   4.498040   5.377782   5.369200   5.346318
    26  O    6.131363   6.738872   7.785531   7.477602   8.297240
    27  H    6.105088   6.911483   7.978490   7.666272   8.594283
    28  O    4.033943   4.704742   5.900875   5.769253   6.484052
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.434568   0.000000
     8  H    2.463805   2.084653   0.000000
     9  H    3.557954   1.011799   2.875293   0.000000
    10  H    3.832371   1.009521   2.227641   1.615286   0.000000
    11  O    2.794386   3.622759   2.807775   4.038198   4.395576
    12  H    2.086424   3.865209   2.739553   4.228493   4.533375
    13  O    4.055575   2.632492   2.928742   3.138051   3.486562
    14  Cu   5.037155   2.054840   3.373954   2.557308   2.608418
    15  Cl   6.079121   3.510069   3.745016   4.387848   3.482346
    16  C    7.475787   4.572562   6.123350   4.623604   5.098899
    17  C    7.495967   4.287873   6.120621   4.195641   4.599715
    18  C    8.923801   5.610900   7.418851   5.537652   5.751071
    19  H    9.288823   5.929569   7.553769   6.031539   5.996495
    20  H    9.087212   5.741212   7.625247   5.584299   5.738499
    21  H    9.624789   6.423397   8.259458   6.269091   6.662104
    22  N    6.533726   3.146026   4.930424   3.241638   3.270021
    23  H    7.341900   4.332717   6.301265   3.989546   4.732250
    24  H    7.067880   3.657462   5.195072   3.946608   3.576203
    25  H    6.407586   3.045702   4.974459   2.936364   3.005713
    26  O    8.604843   5.834115   7.358894   5.821393   6.388608
    27  H    8.711379   6.182204   7.516648   6.234704   6.816602
    28  O    6.644243   3.981979   5.242039   4.214347   4.608956
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959939   0.000000
    13  O    2.167782   2.993819   0.000000
    14  Cu   4.005210   4.655760   2.005987   0.000000
    15  Cl   4.976512   5.556671   3.384778   2.421184   0.000000
    16  C    6.088100   6.889694   3.976850   2.775178   4.254976
    17  C    6.649891   7.324111   4.595419   2.918734   4.426662
    18  C    8.119381   8.798421   6.026590   4.261531   5.259712
    19  H    8.339603   9.049617   6.199896   4.412405   4.899131
    20  H    8.605627   9.203071   6.592947   4.724984   5.701924
    21  H    8.693856   9.411158   6.606981   5.012852   6.150700
    22  N    5.964609   6.543150   4.000283   2.042519   3.368997
    23  H    6.689166   7.308366   4.790509   3.328034   5.217058
    24  H    6.461310   7.041742   4.484905   2.492497   2.974832
    25  H    6.271949   6.733009   4.501473   2.630084   4.001754
    26  O    7.049657   7.894312   5.005291   4.041645   5.370078
    27  H    6.887860   7.780785   4.931679   4.321384   5.547800
    28  O    5.009173   5.852391   2.881491   2.039748   3.514120
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.507555   0.000000
    18  C    2.536373   1.521544   0.000000
    19  H    2.817498   2.167461   1.086322   0.000000
    20  H    3.457262   2.139091   1.084385   1.764658   0.000000
    21  H    2.792923   2.153193   1.083487   1.762423   1.759310
    22  N    2.395118   1.471432   2.512036   2.811132   2.745366
    23  H    2.073524   1.088779   2.141464   3.054599   2.474128
    24  H    2.865372   2.056760   2.578424   2.493930   2.776508
    25  H    3.234517   2.046208   2.896150   3.366758   2.756335
    26  O    1.298908   2.372564   2.823981   3.082879   3.849109
    27  H    1.873086   3.216425   3.753984   3.888920   4.795365
    28  O    1.221465   2.391155   3.595106   3.716793   4.441865
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.436499   0.000000
    23  H    2.456359   2.076152   0.000000
    24  H    3.616250   1.012586   2.899064   0.000000
    25  H    3.813531   1.009521   2.241267   1.616641   0.000000
    26  O    2.582422   3.577226   2.735002   3.960565   4.351634
    27  H    3.506800   4.262058   3.560934   4.623617   5.095803
    28  O    3.988523   2.630007   2.909646   3.065391   3.522050
                   26         27         28
    26  O    0.000000
    27  H    0.963741   0.000000
    28  O    2.212351   2.306312   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 9.07D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.553043    0.707958    0.531065
      2          6           0        2.815293   -0.130163   -0.707209
      3          6           0        3.792796    0.515516   -1.681751
      4          1           0        3.449820    1.503637   -1.979830
      5          1           0        3.874012   -0.108166   -2.564642
      6          1           0        4.790609    0.599528   -1.261978
      7          7           0        1.510652   -0.417548   -1.322749
      8          1           0        3.229056   -1.066794   -0.337178
      9          1           0        1.348012    0.231424   -2.081775
     10          1           0        1.518340   -1.337651   -1.738061
     11          8           0        3.540081    1.303241    1.135846
     12          1           0        4.386800    1.190027    0.697974
     13          8           0        1.431315    0.819714    0.999513
     14         29           0       -0.008801   -0.197712    0.043013
     15         17           0        0.079246   -2.269374    1.293051
     16          6           0       -2.492626    0.994223    0.376955
     17          6           0       -2.694922    0.338213   -0.965226
     18          6           0       -4.094718   -0.222823   -1.167482
     19          1           0       -4.323716   -0.988555   -0.431744
     20          1           0       -4.164361   -0.658704   -2.157960
     21          1           0       -4.832528    0.566518   -1.086720
     22          7           0       -1.620306   -0.653976   -1.126072
     23          1           0       -2.519486    1.129742   -1.691961
     24          1           0       -1.922700   -1.559994   -0.789885
     25          1           0       -1.410904   -0.773568   -2.106368
     26          8           0       -3.489563    1.712608    0.797909
     27          1           0       -3.279075    2.132888    1.639251
     28          8           0       -1.449515    0.881412    1.002391
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8405298      0.3012363      0.2909837
 Leave Link  202 at Wed Jul  7 22:12:27 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1562.2042665291 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2208
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.43D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     138
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    298.571 Ang**2
 GePol: Cavity volume                                =    305.662 Ang**3
 Leave Link  301 at Wed Jul  7 22:12:27 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.51D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  5.03D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 22:12:30 2021, MaxMem=  4294967296 cpu:        32.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 22:12:30 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.946894   -0.321499   -0.001336    0.005307 Ang= -37.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04917919665    
 Leave Link  401 at Wed Jul  7 22:13:04 2021, MaxMem=  4294967296 cpu:       405.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14625792.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2201.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.98D-15 for   2199    945.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2201.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.65D-12 for   1949   1937.
 E= -2747.48992202272    
 DIIS: error= 6.33D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48992202272     IErMin= 1 ErrMin= 6.33D-03
 ErrMax= 6.33D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-01 BMatP= 3.21D-01
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.33D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.68D-03 MaxDP=9.46D-01              OVMax= 4.75D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.33D-03    CP:  9.40D-01
 E= -2747.58494917950     Delta-E=       -0.095027156777 Rises=F Damp=F
 DIIS: error= 1.06D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58494917950     IErMin= 2 ErrMin= 1.06D-03
 ErrMax= 1.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 3.21D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
 Coeff-Com: -0.100D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.991D-01 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-03 MaxDP=1.17D-01 DE=-9.50D-02 OVMax= 1.30D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.60D-04    CP:  9.40D-01  1.12D+00
 E= -2747.58857142531     Delta-E=       -0.003622245818 Rises=F Damp=F
 DIIS: error= 4.87D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58857142531     IErMin= 3 ErrMin= 4.87D-04
 ErrMax= 4.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 7.50D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
 Coeff-Com: -0.417D-01 0.327D+00 0.714D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.415D-01 0.326D+00 0.716D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.59D-04 MaxDP=6.03D-02 DE=-3.62D-03 OVMax= 4.56D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.01D-04    CP:  9.35D-01  1.11D+00  8.29D-01
 E= -2747.58886431660     Delta-E=       -0.000292891284 Rises=F Damp=F
 DIIS: error= 2.50D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58886431660     IErMin= 4 ErrMin= 2.50D-04
 ErrMax= 2.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.35D-04 BMatP= 1.60D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
 Coeff-Com:  0.116D-03-0.641D-01 0.357D+00 0.707D+00
 Coeff-En:   0.000D+00 0.000D+00 0.681D-01 0.932D+00
 Coeff:      0.115D-03-0.639D-01 0.356D+00 0.708D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.51D-04 MaxDP=2.87D-02 DE=-2.93D-04 OVMax= 3.03D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  9.38D-01  1.11D+00  9.37D-01  7.87D-01
 E= -2747.58899242875     Delta-E=       -0.000128112153 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58899242875     IErMin= 5 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 5.35D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com:  0.178D-02-0.418D-01 0.119D+00 0.298D+00 0.623D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.178D-02-0.417D-01 0.119D+00 0.298D+00 0.624D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.31D-05 MaxDP=1.30D-02 DE=-1.28D-04 OVMax= 2.14D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.62D-05    CP:  9.37D-01  1.11D+00  9.41D-01  8.63D-01  9.23D-01
 E= -2747.58901218793     Delta-E=       -0.000019759183 Rises=F Damp=F
 DIIS: error= 9.79D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58901218793     IErMin= 6 ErrMin= 9.79D-05
 ErrMax= 9.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 3.67D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-03-0.239D-03-0.459D-01-0.646D-01 0.240D+00 0.870D+00
 Coeff:      0.664D-03-0.239D-03-0.459D-01-0.646D-01 0.240D+00 0.870D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.32D-05 MaxDP=5.97D-03 DE=-1.98D-05 OVMax= 3.16D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.74D-05    CP:  9.38D-01  1.11D+00  9.57D-01  8.77D-01  1.25D+00
                    CP:  1.33D+00
 E= -2747.58903414367     Delta-E=       -0.000021955739 Rises=F Damp=F
 DIIS: error= 9.48D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58903414367     IErMin= 7 ErrMin= 9.48D-05
 ErrMax= 9.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-06 BMatP= 1.51D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.474D-03 0.137D-01-0.445D-01-0.102D+00-0.154D+00 0.893D-01
 Coeff-Com:  0.120D+01
 Coeff:     -0.474D-03 0.137D-01-0.445D-01-0.102D+00-0.154D+00 0.893D-01
 Coeff:      0.120D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.79D-05 MaxDP=7.57D-03 DE=-2.20D-05 OVMax= 4.35D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.31D-05    CP:  9.37D-01  1.11D+00  9.51D-01  9.46D-01  1.54D+00
                    CP:  2.13D+00  1.81D+00
 E= -2747.58905990478     Delta-E=       -0.000025761105 Rises=F Damp=F
 DIIS: error= 8.09D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58905990478     IErMin= 8 ErrMin= 8.09D-05
 ErrMax= 8.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-06 BMatP= 9.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.962D-03 0.954D-02 0.130D-01-0.341D-02-0.297D+00-0.752D+00
 Coeff-Com:  0.738D+00 0.129D+01
 Coeff:     -0.962D-03 0.954D-02 0.130D-01-0.341D-02-0.297D+00-0.752D+00
 Coeff:      0.738D+00 0.129D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.23D-02 DE=-2.58D-05 OVMax= 7.16D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.05D-05    CP:  9.38D-01  1.11D+00  9.58D-01  1.00D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  2.29D+00
 E= -2747.58909547752     Delta-E=       -0.000035572737 Rises=F Damp=F
 DIIS: error= 6.64D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58909547752     IErMin= 9 ErrMin= 6.64D-05
 ErrMax= 6.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 8.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-03-0.202D-01 0.850D-01 0.184D+00 0.141D+00-0.640D+00
 Coeff-Com: -0.186D+01 0.776D+00 0.233D+01
 Coeff:      0.344D-03-0.202D-01 0.850D-01 0.184D+00 0.141D+00-0.640D+00
 Coeff:     -0.186D+01 0.776D+00 0.233D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.79D-04 MaxDP=3.15D-02 DE=-3.56D-05 OVMax= 1.80D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.91D-04    CP:  9.38D-01  1.10D+00  9.54D-01  1.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58914889567     Delta-E=       -0.000053418153 Rises=F Damp=F
 DIIS: error= 2.21D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58914889567     IErMin=10 ErrMin= 2.21D-05
 ErrMax= 2.21D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-06 BMatP= 5.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.479D-03-0.131D-01 0.362D-01 0.911D-01 0.170D+00-0.640D-01
 Coeff-Com: -0.113D+01-0.693D-01 0.116D+01 0.820D+00
 Coeff:      0.479D-03-0.131D-01 0.362D-01 0.911D-01 0.170D+00-0.640D-01
 Coeff:     -0.113D+01-0.693D-01 0.116D+01 0.820D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.22D-05 MaxDP=1.04D-02 DE=-5.34D-05 OVMax= 5.94D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.08D-05    CP:  9.38D-01  1.10D+00  9.58D-01  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
 E= -2747.58915456492     Delta-E=       -0.000005669256 Rises=F Damp=F
 DIIS: error= 9.76D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58915456492     IErMin=11 ErrMin= 9.76D-06
 ErrMax= 9.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-07 BMatP= 1.31D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04 0.743D-03-0.675D-02-0.120D-01 0.134D-01 0.748D-01
 Coeff-Com:  0.127D+00-0.187D+00-0.127D+00 0.845D-01 0.103D+01
 Coeff:      0.327D-04 0.743D-03-0.675D-02-0.120D-01 0.134D-01 0.748D-01
 Coeff:      0.127D+00-0.187D+00-0.127D+00 0.845D-01 0.103D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.91D-05 MaxDP=4.75D-03 DE=-5.67D-06 OVMax= 1.42D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.38D-01  1.10D+00  9.66D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.34D+00
 E= -2747.58915509428     Delta-E=       -0.000000529352 Rises=F Damp=F
 DIIS: error= 7.13D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58915509428     IErMin=12 ErrMin= 7.13D-06
 ErrMax= 7.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.74D-08 BMatP= 2.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.789D-04 0.233D-02-0.673D-02-0.176D-01-0.198D-01-0.183D-02
 Coeff-Com:  0.250D+00-0.746D-01-0.180D+00-0.176D+00 0.264D+00 0.960D+00
 Coeff:     -0.789D-04 0.233D-02-0.673D-02-0.176D-01-0.198D-01-0.183D-02
 Coeff:      0.250D+00-0.746D-01-0.180D+00-0.176D+00 0.264D+00 0.960D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.62D-05 MaxDP=2.79D-03 DE=-5.29D-07 OVMax= 7.42D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.41D-06    CP:  9.38D-01  1.10D+00  9.71D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.55D+00  1.45D+00
 E= -2747.58915524975     Delta-E=       -0.000000155470 Rises=F Damp=F
 DIIS: error= 5.49D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58915524975     IErMin=13 ErrMin= 5.49D-06
 ErrMax= 5.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 9.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.839D-05 0.297D-04 0.722D-03 0.272D-03 0.808D-03-0.235D-01
 Coeff-Com:  0.189D-01-0.695D-02 0.215D-01-0.445D-01-0.924D-01 0.331D+00
 Coeff-Com:  0.794D+00
 Coeff:     -0.839D-05 0.297D-04 0.722D-03 0.272D-03 0.808D-03-0.235D-01
 Coeff:      0.189D-01-0.695D-02 0.215D-01-0.445D-01-0.924D-01 0.331D+00
 Coeff:      0.794D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.64D-06 MaxDP=4.43D-04 DE=-1.55D-07 OVMax= 2.03D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  9.38D-01  1.10D+00  9.72D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.60D+00  1.48D+00  1.65D+00
 E= -2747.58915529934     Delta-E=       -0.000000049598 Rises=F Damp=F
 DIIS: error= 4.83D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58915529934     IErMin=14 ErrMin= 4.83D-06
 ErrMax= 4.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-08 BMatP= 3.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-04-0.383D-03 0.996D-03 0.301D-02 0.234D-02 0.310D-02
 Coeff-Com: -0.464D-01 0.235D-01 0.225D-01 0.376D-01-0.676D-01-0.294D+00
 Coeff-Com: -0.126D-01 0.133D+01
 Coeff:      0.130D-04-0.383D-03 0.996D-03 0.301D-02 0.234D-02 0.310D-02
 Coeff:     -0.464D-01 0.235D-01 0.225D-01 0.376D-01-0.676D-01-0.294D+00
 Coeff:     -0.126D-01 0.133D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.68D-06 MaxDP=7.56D-04 DE=-4.96D-08 OVMax= 2.32D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.69D-06    CP:  9.38D-01  1.10D+00  9.73D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.64D+00  1.59D+00  2.45D+00  2.23D+00
 E= -2747.58915536010     Delta-E=       -0.000000060760 Rises=F Damp=F
 DIIS: error= 4.02D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58915536010     IErMin=15 ErrMin= 4.02D-06
 ErrMax= 4.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 2.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.525D-05 0.645D-04-0.108D-02-0.612D-03-0.321D-02 0.265D-01
 Coeff-Com: -0.174D-01 0.206D-01-0.356D-01 0.492D-01 0.608D-01-0.490D+00
 Coeff-Com: -0.774D+00 0.826D+00 0.134D+01
 Coeff:      0.525D-05 0.645D-04-0.108D-02-0.612D-03-0.321D-02 0.265D-01
 Coeff:     -0.174D-01 0.206D-01-0.356D-01 0.492D-01 0.608D-01-0.490D+00
 Coeff:     -0.774D+00 0.826D+00 0.134D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.30D-06 MaxDP=7.70D-04 DE=-6.08D-08 OVMax= 3.87D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.98D-06    CP:  9.38D-01  1.10D+00  9.75D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.67D+00  1.72D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2747.58915543443     Delta-E=       -0.000000074327 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58915543443     IErMin=16 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-09 BMatP= 1.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.496D-03-0.175D-02-0.386D-02-0.353D-02 0.824D-02
 Coeff-Com:  0.489D-01-0.224D-01-0.445D-01-0.205D-01 0.123D+00 0.149D+00
 Coeff-Com: -0.247D+00-0.112D+01 0.376D+00 0.176D+01
 Coeff:     -0.130D-04 0.496D-03-0.175D-02-0.386D-02-0.353D-02 0.824D-02
 Coeff:      0.489D-01-0.224D-01-0.445D-01-0.205D-01 0.123D+00 0.149D+00
 Coeff:     -0.247D+00-0.112D+01 0.376D+00 0.176D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.01D-06 MaxDP=1.02D-03 DE=-7.43D-08 OVMax= 5.35D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  9.38D-01  1.10D+00  9.76D-01  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.69D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.58915548991     Delta-E=       -0.000000055476 Rises=F Damp=F
 DIIS: error= 9.46D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58915548991     IErMin=17 ErrMin= 9.46D-07
 ErrMax= 9.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 8.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-05 0.372D-04-0.156D-04-0.321D-03 0.141D-03-0.339D-02
 Coeff-Com:  0.585D-02-0.324D-02-0.288D-02-0.119D-01 0.183D-01 0.192D+00
 Coeff-Com:  0.170D+00-0.520D+00-0.354D+00 0.420D+00 0.109D+01
 Coeff:     -0.144D-05 0.372D-04-0.156D-04-0.321D-03 0.141D-03-0.339D-02
 Coeff:      0.585D-02-0.324D-02-0.288D-02-0.119D-01 0.183D-01 0.192D+00
 Coeff:      0.170D+00-0.520D+00-0.354D+00 0.420D+00 0.109D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.56D-06 MaxDP=3.82D-04 DE=-5.55D-08 OVMax= 2.00D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.38D-01  1.10D+00  9.76D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.68D+00  1.67D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.62D+00
 E= -2747.58915549685     Delta-E=       -0.000000006949 Rises=F Damp=F
 DIIS: error= 2.41D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58915549685     IErMin=18 ErrMin= 2.41D-07
 ErrMax= 2.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-10 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.391D-06-0.510D-04 0.247D-03 0.511D-03-0.345D-03-0.146D-02
 Coeff-Com: -0.823D-02 0.937D-02 0.252D-02-0.977D-03-0.256D-01 0.188D-01
 Coeff-Com:  0.963D-01 0.124D+00-0.165D+00-0.284D+00 0.226D+00 0.101D+01
 Coeff:      0.391D-06-0.510D-04 0.247D-03 0.511D-03-0.345D-03-0.146D-02
 Coeff:     -0.823D-02 0.937D-02 0.252D-02-0.977D-03-0.256D-01 0.188D-01
 Coeff:      0.963D-01 0.124D+00-0.165D+00-0.284D+00 0.226D+00 0.101D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=1.50D-04 DE=-6.95D-09 OVMax= 5.09D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.43D-07    CP:  9.38D-01  1.10D+00  9.76D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.67D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00  1.24D+00
 E= -2747.58915549745     Delta-E=       -0.000000000595 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58915549745     IErMin=19 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-11 BMatP= 4.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.725D-06-0.413D-04 0.155D-03 0.391D-03 0.132D-04-0.265D-03
 Coeff-Com: -0.540D-02 0.413D-02 0.328D-02 0.196D-02-0.144D-01-0.295D-01
 Coeff-Com:  0.515D-02 0.129D+00 0.666D-02-0.162D+00-0.102D+00 0.323D+00
 Coeff-Com:  0.841D+00
 Coeff:      0.725D-06-0.413D-04 0.155D-03 0.391D-03 0.132D-04-0.265D-03
 Coeff:     -0.540D-02 0.413D-02 0.328D-02 0.196D-02-0.144D-01-0.295D-01
 Coeff:      0.515D-02 0.129D+00 0.666D-02-0.162D+00-0.102D+00 0.323D+00
 Coeff:      0.841D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.35D-07 MaxDP=3.02D-05 DE=-5.95D-10 OVMax= 1.07D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.80D-08    CP:  9.38D-01  1.10D+00  9.76D-01  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.67D+00  1.66D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.84D+00  1.28D+00  1.19D+00
 E= -2747.58915549752     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 3.37D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58915549752     IErMin=20 ErrMin= 3.37D-08
 ErrMax= 3.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-12 BMatP= 4.84D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-06-0.533D-05 0.149D-04 0.477D-04 0.552D-04 0.467D-04
 Coeff-Com: -0.371D-03-0.127D-03 0.730D-03 0.590D-03-0.119D-02-0.115D-01
 Coeff-Com: -0.102D-01 0.231D-01 0.225D-01-0.136D-01-0.563D-01-0.247D-01
 Coeff-Com:  0.251D+00 0.820D+00
 Coeff:      0.185D-06-0.533D-05 0.149D-04 0.477D-04 0.552D-04 0.467D-04
 Coeff:     -0.371D-03-0.127D-03 0.730D-03 0.590D-03-0.119D-02-0.115D-01
 Coeff:     -0.102D-01 0.231D-01 0.225D-01-0.136D-01-0.563D-01-0.247D-01
 Coeff:      0.251D+00 0.820D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.78D-08 MaxDP=9.78D-06 DE=-7.37D-11 OVMax= 1.58D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58915549747     Delta-E=        0.000000000056 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58915549752     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 7.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-05-0.300D-04-0.734D-04 0.298D-04 0.857D-04 0.106D-02
 Coeff-Com: -0.978D-03-0.522D-03-0.181D-03 0.297D-02 0.336D-02-0.406D-02
 Coeff-Com: -0.213D-01 0.384D-02 0.311D-01 0.849D-02-0.742D-01-0.122D+00
 Coeff-Com:  0.214D+00 0.959D+00
 Coeff:      0.672D-05-0.300D-04-0.734D-04 0.298D-04 0.857D-04 0.106D-02
 Coeff:     -0.978D-03-0.522D-03-0.181D-03 0.297D-02 0.336D-02-0.406D-02
 Coeff:     -0.213D-01 0.384D-02 0.311D-01 0.849D-02-0.742D-01-0.122D+00
 Coeff:      0.214D+00 0.959D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.10D-08 MaxDP=9.04D-06 DE= 5.64D-11 OVMax= 3.58D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.94D-08    CP:  1.00D+00
 E= -2747.58915549754     Delta-E=       -0.000000000069 Rises=F Damp=F
 DIIS: error= 8.41D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58915549754     IErMin=20 ErrMin= 8.41D-09
 ErrMax= 8.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-13 BMatP= 1.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-06-0.360D-05 0.703D-05-0.142D-04 0.178D-04-0.287D-04
 Coeff-Com: -0.547D-04-0.400D-04 0.356D-03 0.206D-02 0.130D-02-0.531D-02
 Coeff-Com: -0.320D-02 0.467D-02 0.886D-02-0.248D-02-0.477D-01-0.969D-01
 Coeff-Com:  0.989D-01 0.104D+01
 Coeff:     -0.460D-06-0.360D-05 0.703D-05-0.142D-04 0.178D-04-0.287D-04
 Coeff:     -0.547D-04-0.400D-04 0.356D-03 0.206D-02 0.130D-02-0.531D-02
 Coeff:     -0.320D-02 0.467D-02 0.886D-02-0.248D-02-0.477D-01-0.969D-01
 Coeff:      0.989D-01 0.104D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.78D-09 MaxDP=1.40D-06 DE=-6.91D-11 OVMax= 3.11D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.03D-09    CP:  1.00D+00  1.11D+00
 E= -2747.58915549750     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 7.59D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58915549754     IErMin=20 ErrMin= 7.59D-09
 ErrMax= 7.59D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-14 BMatP= 2.24D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-05-0.149D-04 0.677D-05-0.711D-04 0.139D-03-0.349D-04
 Coeff-Com: -0.336D-04-0.322D-03 0.818D-04 0.881D-03 0.177D-02-0.121D-02
 Coeff-Com: -0.341D-02 0.754D-03 0.102D-01 0.647D-02-0.616D-01-0.132D+00
 Coeff-Com:  0.300D+00 0.878D+00
 Coeff:      0.105D-05-0.149D-04 0.677D-05-0.711D-04 0.139D-03-0.349D-04
 Coeff:     -0.336D-04-0.322D-03 0.818D-04 0.881D-03 0.177D-02-0.121D-02
 Coeff:     -0.341D-02 0.754D-03 0.102D-01 0.647D-02-0.616D-01-0.132D+00
 Coeff:      0.300D+00 0.878D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.23D-09 MaxDP=6.05D-07 DE= 3.37D-11 OVMax= 2.27D-07

 Error on total polarization charges =  0.01504
 SCF Done:  E(UBHandHLYP) =  -2747.58915550     A.U. after   23 cycles
            NFock= 23  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739167117318D+03 PE=-9.631480282160D+03 EE= 2.582519742816D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jul  7 22:18:46 2021, MaxMem=  4294967296 cpu:      4293.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.12740506D+03


 **** Warning!!: The largest beta MO coefficient is  0.12790363D+03

 Leave Link  801 at Wed Jul  7 22:18:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 22:18:50 2021, MaxMem=  4294967296 cpu:        37.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 22:18:50 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 22:25:09 2021, MaxMem=  4294967296 cpu:      4591.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.19D+02 2.05D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D+01 7.24D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.55D-01 7.07D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-03 4.37D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.05D-05 6.48D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-07 4.07D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.40D-09 3.92D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-11 2.68D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.34D-13 1.94D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 5.07D-15 4.91D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.98D-14 2.39D-08.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-16 1.30D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 22:50:30 2021, MaxMem=  4294967296 cpu:     19194.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Wed Jul  7 22:50:50 2021, MaxMem=  4294967296 cpu:       255.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 22:50:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 22:55:09 2021, MaxMem=  4294967296 cpu:      3274.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 7.61333823D-01 2.65836300D+00-5.27721586D+00
 Polarizability= 1.80136348D+02-1.45931526D+00 1.41901483D+02
                 1.01417247D+00 2.95994154D+00 1.45866574D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000937664   -0.000290096    0.000223215
      2        6           0.000339403   -0.001099682    0.000533069
      3        6          -0.000067800   -0.000697899    0.000519663
      4        1          -0.000849133    0.000874732   -0.000235183
      5        1          -0.000087918    0.000172135   -0.000080796
      6        1           0.000123889   -0.000205694   -0.000256545
      7        7          -0.000277114   -0.000786288    0.000054749
      8        1           0.000435494   -0.000296597   -0.000153665
      9        1           0.000340158    0.000194954   -0.000531360
     10        1          -0.000131237    0.000552466    0.000425862
     11        8          -0.000075761    0.000399588   -0.000377482
     12        1          -0.000045593    0.000403254    0.000484813
     13        8          -0.001229952    0.000351651   -0.000562297
     14       29           0.000424399    0.000331497   -0.000964054
     15       17           0.000107611    0.000021930    0.000212742
     16        6           0.000132043    0.000198683    0.000223763
     17        6           0.000559098   -0.000260756   -0.000632749
     18        6          -0.000117663    0.000370236   -0.000115936
     19        1          -0.000330789    0.000064403    0.000019639
     20        1          -0.000014063   -0.000005558   -0.000084061
     21        1           0.000012329    0.000003412   -0.000002855
     22        7          -0.000181154    0.000105165   -0.000368533
     23        1           0.000032404    0.000121883    0.000148508
     24        1           0.000267436   -0.000167947    0.000009118
     25        1          -0.000071307    0.000068783    0.000083663
     26        8           0.000024449    0.000088775    0.000175719
     27        1          -0.000015757   -0.000095464    0.000086307
     28        8          -0.000241136   -0.000417568    0.001164686
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001229952 RMS     0.000410019
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 22:55:10 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001102585 RMS     0.000300831
 Search for a local minimum.
 Step number  21 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30083D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.02D-04 DEPred=-3.08D-04 R=-1.63D+00
 Trust test=-1.63D+00 RLast= 1.03D+00 DXMaxT set to 3.15D-01
 ITU= -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.84377.
 Iteration  1 RMS(Cart)=  0.16160251 RMS(Int)=  0.00853911
 Iteration  2 RMS(Cart)=  0.01615416 RMS(Int)=  0.00018211
 Iteration  3 RMS(Cart)=  0.00007591 RMS(Int)=  0.00017523
 Iteration  4 RMS(Cart)=  0.00000005 RMS(Int)=  0.00017523
 ITry= 1 IFail=0 DXMaxC= 6.58D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86874  -0.00021  -0.00210   0.00000  -0.00252   2.86622
    R2        2.45982  -0.00008  -0.00050   0.00000  -0.00050   2.45932
    R3        2.30687  -0.00108  -0.00160   0.00000  -0.00185   2.30502
    R4        2.87968   0.00052  -0.00240   0.00000  -0.00240   2.87728
    R5        2.77961   0.00052  -0.00071   0.00000  -0.00081   2.77880
    R6        2.05746  -0.00045  -0.00028   0.00000  -0.00028   2.05717
    R7        2.05526  -0.00110  -0.00307   0.00000  -0.00307   2.05219
    R8        2.04848   0.00014   0.00035   0.00000   0.00035   2.04883
    R9        2.05181  -0.00024   0.00024   0.00000   0.00024   2.05205
   R10        1.91202   0.00015   0.00056   0.00000   0.00056   1.91259
   R11        1.90772   0.00013   0.00038   0.00000   0.00038   1.90810
   R12        3.88309   0.00019  -0.02200   0.00000  -0.02167   3.86142
   R13        1.81402  -0.00016  -0.00039   0.00000  -0.00039   1.81363
   R14        3.79077  -0.00013   0.02555   0.00000   0.02575   3.81652
   R15        4.57537   0.00007   0.03195   0.00000   0.03195   4.60733
   R16        3.85980   0.00011   0.00434   0.00000   0.00414   3.86394
   R17        3.85456   0.00060  -0.04027   0.00000  -0.04049   3.81408
   R18        2.84887   0.00078   0.00315   0.00000   0.00347   2.85233
   R19        2.45458   0.00012  -0.00102   0.00000  -0.00102   2.45356
   R20        2.30823   0.00034   0.00230   0.00000   0.00242   2.31065
   R21        2.87530  -0.00024   0.00021   0.00000   0.00021   2.87551
   R22        4.04230   0.00007  -0.00094   0.00000  -0.00095   4.04135
   R23        2.78060  -0.00011   0.00127   0.00000   0.00143   2.78203
   R24        2.05749  -0.00017  -0.00111   0.00000  -0.00111   2.05639
   R25        2.05285  -0.00002  -0.00034   0.00000  -0.00034   2.05251
   R26        2.04919  -0.00004   0.00017   0.00000   0.00018   2.04937
   R27        2.04749   0.00001  -0.00017   0.00000  -0.00017   2.04732
   R28        1.91351  -0.00008  -0.00096   0.00000  -0.00096   1.91255
   R29        1.90772  -0.00007  -0.00040   0.00000  -0.00040   1.90731
   R30        1.82121   0.00010   0.00021   0.00000   0.00021   1.82142
    A1        2.09494   0.00006   0.00220   0.00000   0.00222   2.09716
    A2        2.12034   0.00013  -0.00655   0.00000  -0.00659   2.11375
    A3        2.06760  -0.00020   0.00384   0.00000   0.00387   2.07147
    A4        1.98072   0.00023   0.01867   0.00000   0.01868   1.99939
    A5        1.87129  -0.00004  -0.00330   0.00000  -0.00321   1.86807
    A6        1.83732  -0.00015  -0.01279   0.00000  -0.01279   1.82454
    A7        1.96505   0.00060   0.01193   0.00000   0.01192   1.97696
    A8        1.91568  -0.00026  -0.00259   0.00000  -0.00261   1.91307
    A9        1.88727  -0.00046  -0.01560   0.00000  -0.01558   1.87169
   A10        1.93686   0.00083   0.00874   0.00000   0.00874   1.94561
   A11        1.90197  -0.00029  -0.00139   0.00000  -0.00139   1.90057
   A12        1.95523   0.00020  -0.00140   0.00000  -0.00140   1.95384
   A13        1.89983  -0.00021  -0.00203   0.00000  -0.00203   1.89780
   A14        1.90230  -0.00047  -0.00191   0.00000  -0.00191   1.90040
   A15        1.86560  -0.00011  -0.00252   0.00000  -0.00252   1.86308
   A16        1.90836   0.00042   0.01205   0.00000   0.01181   1.92017
   A17        1.92141  -0.00010  -0.00698   0.00000  -0.00719   1.91422
   A18        1.93566  -0.00028  -0.01855   0.00000  -0.01771   1.91795
   A19        1.85167  -0.00002   0.00549   0.00000   0.00561   1.85728
   A20        1.88717   0.00015   0.02402   0.00000   0.02376   1.91093
   A21        1.95689  -0.00014  -0.01425   0.00000  -0.01442   1.94247
   A22        1.98556   0.00057  -0.00143   0.00000  -0.00143   1.98413
   A23        2.01559   0.00030  -0.01620   0.00000  -0.01550   2.00009
   A24        1.41044  -0.00012  -0.00423   0.00000  -0.00457   1.40586
   A25        1.79746   0.00014  -0.07633   0.00000  -0.07647   1.72098
   A26        1.75085   0.00007   0.00367   0.00000   0.00411   1.75496
   A27        2.67145   0.00017   0.10685   0.00000   0.10698   2.77843
   A28        1.73320  -0.00033  -0.00119   0.00000  -0.00108   1.73212
   A29        2.83258   0.00046  -0.01305   0.00000  -0.01300   2.81958
   A30        1.58527   0.00021   0.01106   0.00000   0.00995   1.59522
   A31        1.70426  -0.00011   0.01998   0.00000   0.01996   1.72422
   A32        1.80856  -0.00033  -0.03477   0.00000  -0.03484   1.77371
   A33        1.40009   0.00009   0.01593   0.00000   0.01663   1.41672
   A34        2.01109   0.00029  -0.00166   0.00000  -0.00183   2.00926
   A35        2.12972  -0.00006   0.00457   0.00000   0.00491   2.13463
   A36        2.14193  -0.00022  -0.00305   0.00000  -0.00322   2.13871
   A37        1.98477   0.00028  -0.00129   0.00000  -0.00133   1.98344
   A38        2.48390   0.00021  -0.00128   0.00000  -0.00130   2.48260
   A39        1.86789  -0.00001   0.00639   0.00000   0.00668   1.87457
   A40        1.82998  -0.00013  -0.00281   0.00000  -0.00292   1.82706
   A41        1.99185  -0.00046  -0.00711   0.00000  -0.00732   1.98453
   A42        1.90453   0.00015   0.00136   0.00000   0.00142   1.90595
   A43        1.69762  -0.00025  -0.00117   0.00000  -0.00141   1.69621
   A44        1.64819   0.00005  -0.00422   0.00000  -0.00416   1.64403
   A45        1.87504   0.00020   0.00411   0.00000   0.00413   1.87916
   A46        1.94316  -0.00039  -0.00369   0.00000  -0.00370   1.93946
   A47        1.92617  -0.00001   0.00246   0.00000   0.00247   1.92863
   A48        1.89837   0.00022   0.00046   0.00000   0.00045   1.89883
   A49        1.89599   0.00020   0.00074   0.00000   0.00074   1.89673
   A50        1.89356  -0.00025   0.00103   0.00000   0.00104   1.89460
   A51        1.94230   0.00017   0.00435   0.00000   0.00444   1.94673
   A52        1.81879   0.00012   0.00348   0.00000   0.00337   1.82216
   A53        2.00271  -0.00017  -0.01071   0.00000  -0.01066   1.99205
   A54        1.92724  -0.00036  -0.00290   0.00000  -0.00291   1.92433
   A55        1.91507   0.00015   0.00358   0.00000   0.00353   1.91861
   A56        1.85287   0.00004   0.00205   0.00000   0.00206   1.85493
   A57        1.93529   0.00005   0.00125   0.00000   0.00125   1.93654
   A58        1.99458  -0.00015   0.00683   0.00000   0.00666   2.00124
    D1       -0.74718   0.00008   0.06060   0.00000   0.06058  -0.68659
    D2       -2.92827  -0.00082   0.03449   0.00000   0.03450  -2.89377
    D3        1.34808  -0.00021   0.05938   0.00000   0.05937   1.40746
    D4        2.42141   0.00068   0.07721   0.00000   0.07724   2.49865
    D5        0.24032  -0.00021   0.05110   0.00000   0.05115   0.29147
    D6       -1.76651   0.00039   0.07598   0.00000   0.07603  -1.69048
    D7        0.05279  -0.00015   0.00736   0.00000   0.00738   0.06017
    D8       -3.11499  -0.00073  -0.00902   0.00000  -0.00904  -3.12402
    D9        0.01778   0.00031   0.02584   0.00000   0.02577   0.04355
   D10       -3.09723   0.00090   0.04223   0.00000   0.04221  -3.05502
   D11       -0.98260  -0.00032  -0.03008   0.00000  -0.03007  -1.01267
   D12       -3.07440  -0.00039  -0.03208   0.00000  -0.03207  -3.10646
   D13        1.14809  -0.00019  -0.02723   0.00000  -0.02722   1.12086
   D14        1.14718   0.00026  -0.01016   0.00000  -0.01017   1.13700
   D15       -0.94462   0.00020  -0.01216   0.00000  -0.01217  -0.95679
   D16       -3.00532   0.00039  -0.00731   0.00000  -0.00733  -3.01265
   D17       -3.03279  -0.00010  -0.02393   0.00000  -0.02393  -3.05672
   D18        1.15860  -0.00017  -0.02593   0.00000  -0.02592   1.13267
   D19       -0.90210   0.00003  -0.02109   0.00000  -0.02108  -0.92318
   D20        1.71778   0.00037  -0.07423   0.00000  -0.07415   1.64363
   D21       -2.53770   0.00054  -0.06462   0.00000  -0.06465  -2.60235
   D22       -0.36171   0.00009  -0.09993   0.00000  -0.09994  -0.46165
   D23       -0.47275  -0.00030  -0.10415   0.00000  -0.10408  -0.57683
   D24        1.55496  -0.00014  -0.09454   0.00000  -0.09458   1.46038
   D25       -2.55224  -0.00058  -0.12986   0.00000  -0.12987  -2.68211
   D26       -2.59222  -0.00004  -0.09765   0.00000  -0.09758  -2.68980
   D27       -0.56451   0.00012  -0.08804   0.00000  -0.08809  -0.65259
   D28        1.61148  -0.00032  -0.12336   0.00000  -0.12337   1.48811
   D29        0.30933   0.00000   0.09091   0.00000   0.09089   0.40022
   D30       -1.39263   0.00039   0.08208   0.00000   0.08209  -1.31054
   D31        3.13797   0.00046   0.07738   0.00000   0.07739  -3.06782
   D32        1.59013   0.00010   0.00344   0.00000   0.00370   1.59383
   D33       -1.78286  -0.00044   0.07235   0.00000   0.07222  -1.71064
   D34        2.79837  -0.00005   0.06351   0.00000   0.06342   2.86179
   D35        1.04579   0.00002   0.05882   0.00000   0.05872   1.10451
   D36       -0.50205  -0.00034  -0.01513   0.00000  -0.01497  -0.51703
   D37        2.46509  -0.00043   0.05909   0.00000   0.05905   2.52414
   D38        0.76313  -0.00004   0.05025   0.00000   0.05025   0.81338
   D39       -0.98945   0.00003   0.04556   0.00000   0.04555  -0.94390
   D40       -2.53730  -0.00033  -0.02839   0.00000  -0.02814  -2.56544
   D41       -0.18676  -0.00026  -0.06741   0.00000  -0.06726  -0.25402
   D42        1.58966  -0.00009  -0.14591   0.00000  -0.14595   1.44371
   D43       -1.84752  -0.00017  -0.06494   0.00000  -0.06509  -1.91261
   D44       -2.87927  -0.00040  -0.17936   0.00000  -0.17967  -3.05893
   D45       -2.31329  -0.00023  -0.20523   0.00000  -0.20535  -2.51864
   D46        1.89279   0.00003  -0.20606   0.00000  -0.20613   1.68665
   D47       -0.12569  -0.00001  -0.20533   0.00000  -0.20540  -0.33109
   D48       -0.70597  -0.00027  -0.21134   0.00000  -0.21127  -0.91724
   D49       -2.78308   0.00000  -0.21217   0.00000  -0.21205  -2.99513
   D50        1.48163  -0.00005  -0.21145   0.00000  -0.21132   1.27032
   D51        2.14135  -0.00036  -0.13137   0.00000  -0.13144   2.00990
   D52        0.06424  -0.00009  -0.13220   0.00000  -0.13223  -0.06799
   D53       -1.95424  -0.00014  -0.13148   0.00000  -0.13149  -2.08573
   D54        0.35078  -0.00005  -0.09504   0.00000  -0.09505   0.25573
   D55       -1.72632   0.00021  -0.09587   0.00000  -0.09584  -1.82216
   D56        2.53839   0.00017  -0.09514   0.00000  -0.09510   2.44328
   D57        1.41134   0.00048   0.13457   0.00000   0.13415   1.54548
   D58        2.65216   0.00052   0.05483   0.00000   0.05472   2.70688
   D59       -1.88951   0.00021   0.05407   0.00000   0.05388  -1.83562
   D60       -0.22139   0.00016   0.08277   0.00000   0.08284  -0.13855
   D61       -0.70545  -0.00028  -0.03638   0.00000  -0.03639  -0.74184
   D62       -0.69116  -0.00012  -0.02344   0.00000  -0.02338  -0.71454
   D63       -2.92149   0.00013  -0.03115   0.00000  -0.03109  -2.95258
   D64        1.37360  -0.00003  -0.03725   0.00000  -0.03728   1.33632
   D65        2.46735  -0.00037  -0.03180   0.00000  -0.03170   2.43565
   D66        2.48163  -0.00021  -0.01887   0.00000  -0.01869   2.46294
   D67        0.25131   0.00004  -0.02658   0.00000  -0.02640   0.22490
   D68       -1.73679  -0.00012  -0.03267   0.00000  -0.03259  -1.76938
   D69       -3.09740   0.00002   0.00446   0.00000   0.00452  -3.09288
   D70        0.01275   0.00012   0.00003   0.00000  -0.00002   0.01273
   D71        0.03906  -0.00015  -0.05333   0.00000  -0.05344  -0.01438
   D72       -3.06898  -0.00025  -0.04846   0.00000  -0.04844  -3.11742
   D73       -1.06349  -0.00002  -0.01889   0.00000  -0.01900  -1.08248
   D74        1.04344  -0.00003  -0.01875   0.00000  -0.01886   1.02458
   D75        1.08622  -0.00018  -0.01703   0.00000  -0.01693   1.06928
   D76       -3.09005  -0.00019  -0.01689   0.00000  -0.01679  -3.10684
   D77       -3.09949  -0.00012  -0.01549   0.00000  -0.01548  -3.11497
   D78       -0.99257  -0.00013  -0.01535   0.00000  -0.01534  -1.00790
   D79       -0.40487   0.00004   0.09369   0.00000   0.09381  -0.31106
   D80        1.60616   0.00007   0.09879   0.00000   0.09882   1.70499
   D81       -2.64054   0.00001   0.10170   0.00000   0.10173  -2.53881
   D82       -2.61672   0.00001   0.09547   0.00000   0.09556  -2.52116
   D83       -0.60569   0.00004   0.10057   0.00000   0.10057  -0.50511
   D84        1.43080  -0.00002   0.10349   0.00000   0.10348   1.53428
   D85       -3.03781  -0.00003   0.09117   0.00000   0.09130  -2.94651
   D86       -1.02677   0.00001   0.09627   0.00000   0.09630  -0.93047
   D87        1.00971  -0.00006   0.09919   0.00000   0.09921   1.10892
   D88        1.55254  -0.00003   0.09536   0.00000   0.09551   1.64805
   D89       -2.71960   0.00001   0.10046   0.00000   0.10051  -2.61909
   D90       -0.68312  -0.00006   0.10338   0.00000   0.10342  -0.57970
         Item               Value     Threshold  Converged?
 Maximum Force            0.001103     0.000450     NO 
 RMS     Force            0.000301     0.000300     NO 
 Maximum Displacement     0.658398     0.001800     NO 
 RMS     Displacement     0.163791     0.001200     NO 
 Predicted change in Energy=-2.411433D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 22:55:17 2021, MaxMem=  4294967296 cpu:        88.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.483417   -0.604193    0.916893
      2          6           0       -2.852430   -0.064542   -0.451720
      3          6           0       -4.037957   -0.759485   -1.107361
      4          1           0       -3.862217   -1.825349   -1.218654
      5          1           0       -4.198444   -0.328606   -2.089228
      6          1           0       -4.956082   -0.611304   -0.546767
      7          7           0       -1.632344   -0.099373   -1.271768
      8          1           0       -3.093732    0.982454   -0.276668
      9          1           0       -1.598107   -0.958569   -1.805574
     10          1           0       -1.653000    0.653642   -1.944140
     11          8           0       -3.415748   -0.946187    1.758011
     12          1           0       -4.303531   -0.869560    1.401562
     13          8           0       -1.318505   -0.684658    1.269497
     14         29           0        0.016263    0.023151   -0.070741
     15         17           0       -0.104037    2.396816    0.472891
     16          6           0        2.602145   -0.784857    0.466525
     17          6           0        2.704682   -0.617630   -1.030065
     18          6           0        4.004752    0.029756   -1.484101
     19          1           0        4.101960    1.034947   -1.084290
     20          1           0        4.016649    0.081893   -2.567263
     21          1           0        4.855030   -0.557059   -1.157875
     22          7           0        1.498937    0.099336   -1.476693
     23          1           0        2.652088   -1.630265   -1.424996
     24          1           0        1.696634    1.086441   -1.580808
     25          1           0        1.220232   -0.231137   -2.388731
     26          8           0        3.684297   -1.202374    1.049952
     27          1           0        3.539766   -1.329159    1.994435
     28          8           0        1.563077   -0.579191    1.077378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.516738   0.000000
     3  C    2.557013   1.522592   0.000000
     4  H    2.820084   2.169861   1.085973   0.000000
     5  H    3.471892   2.136098   1.084194   1.763856   0.000000
     6  H    2.873399   2.175622   1.085898   1.766884   1.741585
     7  N    2.401959   1.470477   2.499951   2.820310   2.702898
     8  H    2.077142   1.088609   2.148479   3.059684   2.494923
     9  H    2.884646   2.050739   2.545586   2.494388   2.690551
    10  H    3.233767   2.044929   2.895712   3.398877   2.732242
    11  O    1.301415   2.444900   2.938088   3.135730   3.974327
    12  H    1.902140   2.487650   2.525340   2.823797   3.534019
    13  O    1.219764   2.387480   3.612544   3.736649   4.438678
    14  Cu   2.759960   2.895209   4.257206   4.447163   4.686340
    15  Cl   3.855468   3.803531   5.285372   5.900162   5.545859
    16  C    5.108661   5.578030   6.824128   6.760949   7.279290
    17  C    5.541407   5.614435   6.744574   6.679694   6.989887
    18  C    6.947158   6.935103   8.090118   8.087093   8.233288
    19  H    7.075218   7.069127   8.335393   8.463300   8.471475
    20  H    7.406815   7.188964   8.228968   8.217836   8.239222
    21  H    7.626251   7.755397   8.895435   8.809237   9.104121
    22  N    4.699293   4.473458   5.615263   5.702014   5.746172
    23  H    5.736783   5.805038   6.753951   6.520490   7.004663
    24  H    5.154569   4.826343   6.042941   6.285738   6.083815
    25  H    4.978287   4.512908   5.437796   5.453612   5.427823
    26  O    6.198082   6.802828   8.030153   7.904716   8.529685
    27  H    6.161608   6.960108   8.207774   8.084522   8.806663
    28  O    4.049752   4.701032   6.014746   6.021501   6.579157
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.440194   0.000000
     8  H    2.466042   2.072735   0.000000
     9  H    3.602941   1.012097   2.888255   0.000000
    10  H    3.803037   1.009723   2.228068   1.619086   0.000000
    11  O    2.792271   3.616240   2.821926   4.000389   4.401438
    12  H    2.070871   3.856828   2.776693   4.196780   4.532017
    13  O    4.066468   2.626611   2.884670   3.099882   3.497198
    14  Cu   5.035210   2.043375   3.261094   2.565075   2.587196
    15  Cl   5.799209   3.407420   3.391244   4.322298   3.358568
    16  C    7.627822   4.628439   6.009887   4.778570   5.097729
    17  C    7.675996   4.374563   6.062135   4.385390   4.630449
    18  C    9.032502   5.642571   7.263195   5.698435   5.710607
    19  H    9.222103   5.848424   7.241063   6.081539   5.831320
    20  H    9.223492   5.798472   7.524317   5.760921   5.732373
    21  H    9.830275   6.504496   8.144289   6.497977   6.666218
    22  N    6.560262   3.144265   4.828309   3.289226   3.234265
    23  H    7.726177   4.552303   6.415559   4.319742   4.900971
    24  H    6.943357   3.547359   4.965803   3.884316   3.396966
    25  H    6.456331   3.066294   4.954180   2.968546   3.039072
    26  O    8.806532   5.905392   7.243967   6.009763   6.395007
    27  H    8.896766   6.239485   7.382734   6.401183   6.812392
    28  O    6.718504   3.994925   5.094903   4.295162   4.581767
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959732   0.000000
    13  O    2.169210   2.993661   0.000000
    14  Cu   4.007824   4.650293   2.019613   0.000000
    15  Cl   4.877974   5.400683   3.406610   2.438092   0.000000
    16  C    6.157029   6.969206   4.003286   2.761941   4.176901
    17  C    6.733571   7.422353   4.634491   2.925491   4.385734
    18  C    8.156444   8.841006   6.035707   4.231510   5.129809
    19  H    8.277651   8.969887   6.154575   4.329426   4.687207
    20  H    8.660570   9.267266   6.616056   4.715841   5.619738
    21  H    8.778360   9.514600   6.634829   4.993213   5.998093
    22  N    5.975832   6.549179   4.011756   2.044707   3.413036
    23  H    6.886082   7.546438   4.890815   3.393429   5.235988
    24  H    6.435507   6.980147   4.511330   2.496905   3.029386
    25  H    6.260917   6.729477   4.475880   2.624363   4.104717
    26  O    7.139861   8.002486   5.034308   4.026454   5.257246
    27  H    6.970060   7.879088   4.954161   4.302181   5.429114
    28  O    5.038516   5.882728   2.889904   2.018322   3.464288
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.509390   0.000000
    18  C    2.536896   1.521657   0.000000
    19  H    2.822438   2.164795   1.086144   0.000000
    20  H    3.457737   2.138590   1.084481   1.764879   0.000000
    21  H    2.786765   2.154995   1.083396   1.762672   1.759976
    22  N    2.403115   1.472188   2.506792   2.793756   2.743814
    23  H    2.072452   1.088194   2.142163   3.053124   2.469470
    24  H    2.917752   2.055076   2.540343   2.456577   2.713794
    25  H    3.220058   2.049131   2.939382   3.407181   2.819540
    26  O    1.298368   2.372349   2.835887   3.120102   3.852796
    27  H    1.873474   3.217334   3.763385   3.922194   4.798705
    28  O    1.222744   2.397093   3.590789   3.704616   4.443023
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434510   0.000000
    23  H    2.464971   2.079410   0.000000
    24  H    3.585447   1.012077   2.884035   0.000000
    25  H    3.851362   1.009307   2.221835   1.617315   0.000000
    26  O    2.580998   3.585272   2.715494   4.013773   4.340443
    27  H    3.501873   4.272506   3.545580   4.691974   5.079176
    28  O    3.979172   2.643443   2.924478   3.139764   3.500370
                   26         27         28
    26  O    0.000000
    27  H    0.963852   0.000000
    28  O    2.211037   2.304506   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.52D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.548631    0.923501    0.018203
      2          6           0        2.811647   -0.514220   -0.387109
      3          6           0        3.948293   -0.692712   -1.384336
      4          1           0        3.770015   -0.129246   -2.295413
      5          1           0        4.032812   -1.743923   -1.635909
      6          1           0        4.904999   -0.392914   -0.967192
      7          7           0        1.533875   -1.069905   -0.857017
      8          1           0        3.060160   -1.019668    0.544468
      9          1           0        1.464102   -0.976115   -1.862340
     10          1           0        1.500488   -2.059615   -0.659783
     11          8           0        3.542900    1.740654    0.211516
     12          1           0        4.401170    1.355031    0.022430
     13          8           0        1.413741    1.325741    0.213278
     14         29           0       -0.020951   -0.083729    0.029188
     15         17           0        0.127865   -1.086000    2.246754
     16          6           0       -2.555409    0.992245   -0.187880
     17          6           0       -2.770334   -0.293840   -0.948177
     18          6           0       -4.103896   -0.963343   -0.650157
     19          1           0       -4.175938   -1.243424    0.396778
     20          1           0       -4.196968   -1.856620   -1.258017
     21          1           0       -4.924495   -0.297278   -0.888322
     22          7           0       -1.604912   -1.156360   -0.692864
     23          1           0       -2.742380   -0.002599   -1.996301
     24          1           0       -1.814731   -1.820606    0.041339
     25          1           0       -1.393511   -1.701434   -1.515607
     26          8           0       -3.588847    1.775859   -0.126946
     27          1           0       -3.373508    2.595273    0.332621
     28          8           0       -1.474627    1.289915    0.300389
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8996168      0.2967587      0.2879755
 Leave Link  202 at Wed Jul  7 22:55:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.2405013619 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.63D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     149
 GePol: Fraction of low-weight points (<1% of avg)   =       6.80%
 GePol: Cavity surface area                          =    298.000 Ang**2
 GePol: Cavity volume                                =    306.227 Ang**3
 Leave Link  301 at Wed Jul  7 22:55:18 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 22:55:19 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 22:55:19 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999788   -0.020554    0.000197    0.000727 Ang=  -2.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.953311    0.301954    0.001407   -0.004518 Ang=  35.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.56D-01
 Max alpha theta=  5.028 degrees.
 Max  beta theta=  5.582 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Wed Jul  7 22:55:47 2021, MaxMem=  4294967296 cpu:       329.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2182.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.24D-15 for   1753    846.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2182.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.92D-10 for   1595   1571.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.77D-15 for    738.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1667    499.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2139.
 Iteration    2 A^-1*A deviation from orthogonality  is 7.14D-16 for   2186   2065.
 E= -2747.58964430663    
 DIIS: error= 9.81D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58964430663     IErMin= 1 ErrMin= 9.81D-04
 ErrMax= 9.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-04 BMatP= 4.96D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.81D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   104.312 Goal=   None    Shift=    0.000
 Gap=   233.268 Goal=   None    Shift=    0.000
 RMSDP=7.71D-04 MaxDP=1.46D-01              OVMax= 1.34D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.56D-04    CP:  1.01D+00
 E= -2747.58967602063     Delta-E=       -0.000031714002 Rises=F Damp=F
 DIIS: error= 5.64D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58967602063     IErMin= 2 ErrMin= 5.64D-05
 ErrMax= 5.64D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-05 BMatP= 4.96D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-01 0.945D+00
 Coeff:      0.547D-01 0.945D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.78D-05 MaxDP=7.59D-03 DE=-3.17D-05 OVMax= 5.84D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.25D-05    CP:  1.01D+00  1.05D+00
 E= -2747.58967594749     Delta-E=        0.000000073143 Rises=F Damp=F
 DIIS: error= 5.96D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.58967602063     IErMin= 2 ErrMin= 5.64D-05
 ErrMax= 5.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.706D-02 0.515D+00 0.492D+00
 Coeff:     -0.706D-02 0.515D+00 0.492D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.19D-05 MaxDP=2.93D-03 DE= 7.31D-08 OVMax= 3.68D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.74D-06    CP:  1.01D+00  1.07D+00  6.10D-01
 E= -2747.58967990119     Delta-E=       -0.000003953703 Rises=F Damp=F
 DIIS: error= 5.32D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58967990119     IErMin= 4 ErrMin= 5.32D-06
 ErrMax= 5.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-07 BMatP= 1.99D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-02 0.166D+00 0.178D+00 0.659D+00
 Coeff:     -0.365D-02 0.166D+00 0.178D+00 0.659D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=5.63D-04 DE=-3.95D-06 OVMax= 4.99D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.45D-06    CP:  1.01D+00  1.07D+00  6.25D-01  8.01D-01
 E= -2747.58967993910     Delta-E=       -0.000000037908 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58967993910     IErMin= 5 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-08 BMatP= 1.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03-0.284D-01-0.159D-01 0.287D+00 0.758D+00
 Coeff:     -0.195D-03-0.284D-01-0.159D-01 0.287D+00 0.758D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.01D-04 DE=-3.79D-08 OVMax= 3.90D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.65D-07    CP:  1.01D+00  1.07D+00  6.34D-01  8.93D-01  1.01D+00
 E= -2747.58967995401     Delta-E=       -0.000000014918 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58967995401     IErMin= 6 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 4.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-03-0.203D-01-0.156D-01 0.517D-01 0.268D+00 0.716D+00
 Coeff:      0.168D-03-0.203D-01-0.156D-01 0.517D-01 0.268D+00 0.716D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.64D-07 MaxDP=7.02D-05 DE=-1.49D-08 OVMax= 3.08D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  1.01D+00  1.07D+00  6.39D-01  9.11D-01  1.06D+00
                    CP:  1.31D+00
 E= -2747.58967996007     Delta-E=       -0.000000006052 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58967996007     IErMin= 7 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-09 BMatP= 6.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.228D-04 0.123D-01 0.849D-02-0.977D-01-0.269D+00-0.165D+00
 Coeff-Com:  0.151D+01
 Coeff:      0.228D-04 0.123D-01 0.849D-02-0.977D-01-0.269D+00-0.165D+00
 Coeff:      0.151D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.23D-04 DE=-6.05D-09 OVMax= 6.50D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.38D-07    CP:  1.01D+00  1.07D+00  6.37D-01  9.11D-01  1.08D+00
                    CP:  2.13D+00  2.66D+00
 E= -2747.58967997075     Delta-E=       -0.000000010687 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58967997075     IErMin= 8 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-09 BMatP= 3.80D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-03 0.234D-01 0.173D-01-0.657D-01-0.323D+00-0.750D+00
 Coeff-Com:  0.159D+00 0.194D+01
 Coeff:     -0.176D-03 0.234D-01 0.173D-01-0.657D-01-0.323D+00-0.750D+00
 Coeff:      0.159D+00 0.194D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.24D-06 MaxDP=2.47D-04 DE=-1.07D-08 OVMax= 1.32D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.01D+00  1.07D+00  6.33D-01  9.06D-01  1.11D+00
                    CP:  3.00D+00  3.00D+00  2.71D+00
 E= -2747.58967998657     Delta-E=       -0.000000015821 Rises=F Damp=F
 DIIS: error= 1.30D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58967998657     IErMin= 9 ErrMin= 1.30D-06
 ErrMax= 1.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 2.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.143D-02 0.668D-03 0.611D-01 0.682D-01-0.236D+00
 Coeff-Com: -0.138D+01 0.107D+01 0.142D+01
 Coeff:     -0.120D-03 0.143D-02 0.668D-03 0.611D-01 0.682D-01-0.236D+00
 Coeff:     -0.138D+01 0.107D+01 0.142D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.70D-06 MaxDP=2.97D-04 DE=-1.58D-08 OVMax= 1.60D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.13D-06    CP:  1.01D+00  1.07D+00  6.28D-01  9.09D-01  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00
 E= -2747.58967999684     Delta-E=       -0.000000010269 Rises=F Damp=F
 DIIS: error= 4.71D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58967999684     IErMin=10 ErrMin= 4.71D-07
 ErrMax= 4.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 1.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-04-0.777D-02-0.643D-02 0.465D-01 0.136D+00 0.220D+00
 Coeff-Com: -0.584D+00-0.362D+00 0.563D+00 0.995D+00
 Coeff:      0.174D-04-0.777D-02-0.643D-02 0.465D-01 0.136D+00 0.220D+00
 Coeff:     -0.584D+00-0.362D+00 0.563D+00 0.995D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.29D-04 DE=-1.03D-08 OVMax= 7.27D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.08D-07    CP:  1.01D+00  1.07D+00  6.25D-01  9.11D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
 E= -2747.58967999852     Delta-E=       -0.000000001678 Rises=F Damp=F
 DIIS: error= 2.30D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58967999852     IErMin=11 ErrMin= 2.30D-07
 ErrMax= 2.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 3.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.277D-04-0.421D-02-0.352D-02 0.140D-01 0.554D-01 0.150D+00
 Coeff-Com: -0.647D-01-0.344D+00 0.391D-01 0.491D+00 0.667D+00
 Coeff:      0.277D-04-0.421D-02-0.352D-02 0.140D-01 0.554D-01 0.150D+00
 Coeff:     -0.647D-01-0.344D+00 0.391D-01 0.491D+00 0.667D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=3.40D-05 DE=-1.68D-09 OVMax= 1.39D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  9.80D-08    CP:  1.01D+00  1.07D+00  6.24D-01  9.11D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.59D+00
                    CP:  1.40D+00
 E= -2747.58967999859     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58967999859     IErMin=12 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 1.26D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-05 0.212D-02 0.170D-02-0.140D-01-0.410D-01-0.463D-01
 Coeff-Com:  0.193D+00 0.575D-01-0.188D+00-0.238D+00 0.924D-01 0.118D+01
 Coeff:     -0.136D-05 0.212D-02 0.170D-02-0.140D-01-0.410D-01-0.463D-01
 Coeff:      0.193D+00 0.575D-01-0.188D+00-0.238D+00 0.924D-01 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=1.66D-05 DE=-7.00D-11 OVMax= 1.09D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.77D-08    CP:  1.01D+00  1.07D+00  6.24D-01  9.09D-01  1.06D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.66D+00  1.44D+00
 E= -2747.58967999878     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58967999878     IErMin=13 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-11 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04 0.226D-02 0.195D-02-0.891D-02-0.321D-01-0.797D-01
 Coeff-Com:  0.790D-01 0.168D+00-0.703D-01-0.285D+00-0.256D+00 0.248D+00
 Coeff-Com:  0.123D+01
 Coeff:     -0.121D-04 0.226D-02 0.195D-02-0.891D-02-0.321D-01-0.797D-01
 Coeff:      0.790D-01 0.168D+00-0.703D-01-0.285D+00-0.256D+00 0.248D+00
 Coeff:      0.123D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=2.13D-05 DE=-1.85D-10 OVMax= 9.85D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.07D-08    CP:  1.01D+00  1.07D+00  6.25D-01  9.08D-01  1.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.69D+00
                    CP:  1.86D+00  2.16D+00  1.98D+00
 E= -2747.58967999886     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58967999886     IErMin=14 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 3.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.501D-05-0.137D-02-0.988D-03 0.117D-01 0.336D-01 0.184D-01
 Coeff-Com: -0.192D+00-0.171D-02 0.201D+00 0.163D+00-0.221D+00-0.130D+01
 Coeff-Com:  0.835D+00 0.146D+01
 Coeff:     -0.501D-05-0.137D-02-0.988D-03 0.117D-01 0.336D-01 0.184D-01
 Coeff:     -0.192D+00-0.171D-02 0.201D+00 0.163D+00-0.221D+00-0.130D+01
 Coeff:      0.835D+00 0.146D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.43D-07 MaxDP=2.79D-05 DE=-8.55D-11 OVMax= 1.52D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.52D-08    CP:  1.01D+00  1.07D+00  6.25D-01  9.08D-01  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.74D+00
                    CP:  2.19D+00  2.74D+00  3.00D+00  1.54D+00
 E= -2747.58967999902     Delta-E=       -0.000000000159 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58967999902     IErMin=15 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 2.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.800D-05-0.287D-02-0.237D-02 0.152D-01 0.494D-01 0.752D-01
 Coeff-Com: -0.185D+00-0.128D+00 0.169D+00 0.325D+00 0.895D-01-0.103D+01
 Coeff-Com: -0.645D+00 0.861D+00 0.141D+01
 Coeff:      0.800D-05-0.287D-02-0.237D-02 0.152D-01 0.494D-01 0.752D-01
 Coeff:     -0.185D+00-0.128D+00 0.169D+00 0.325D+00 0.895D-01-0.103D+01
 Coeff:     -0.645D+00 0.861D+00 0.141D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.18D-07 MaxDP=3.63D-05 DE=-1.59D-10 OVMax= 1.96D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.01D+00  1.07D+00  6.26D-01  9.05D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  2.58D+00  3.00D+00  3.00D+00  2.89D+00  2.94D+00
 E= -2747.58967999916     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 3.64D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58967999916     IErMin=16 ErrMin= 3.64D-08
 ErrMax= 3.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-05-0.320D-03-0.351D-03 0.403D-03 0.232D-02 0.175D-01
 Coeff-Com:  0.111D-01-0.384D-01-0.190D-01 0.384D-01 0.114D+00 0.127D+00
 Coeff-Com: -0.383D+00-0.348D+00 0.442D+00 0.104D+01
 Coeff:      0.347D-05-0.320D-03-0.351D-03 0.403D-03 0.232D-02 0.175D-01
 Coeff:      0.111D-01-0.384D-01-0.190D-01 0.384D-01 0.114D+00 0.127D+00
 Coeff:     -0.383D+00-0.348D+00 0.442D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=1.26D-05 DE=-1.36D-10 OVMax= 6.93D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.64D-08    CP:  1.01D+00  1.07D+00  6.26D-01  9.05D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.25D+00
 E= -2747.58967999906     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58967999916     IErMin=17 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-13 BMatP= 3.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-05 0.744D-03 0.563D-03-0.433D-02-0.141D-01-0.161D-01
 Coeff-Com:  0.581D-01 0.262D-01-0.561D-01-0.868D-01 0.126D-01 0.323D+00
 Coeff-Com:  0.102D+00-0.392D+00-0.239D+00 0.293D+00 0.992D+00
 Coeff:     -0.109D-05 0.744D-03 0.563D-03-0.433D-02-0.141D-01-0.161D-01
 Coeff:      0.581D-01 0.262D-01-0.561D-01-0.868D-01 0.126D-01 0.323D+00
 Coeff:      0.102D+00-0.392D+00-0.239D+00 0.293D+00 0.992D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.04D-08 MaxDP=4.16D-06 DE= 1.02D-10 OVMax= 2.26D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.12D-09    CP:  1.01D+00  1.07D+00  6.27D-01  9.05D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  2.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.37D+00
 E= -2747.58967999908     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 7.95D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58967999916     IErMin=18 ErrMin= 7.95D-09
 ErrMax= 7.95D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-13 BMatP= 6.67D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.896D-06 0.291D-03 0.232D-03-0.147D-02-0.510D-02-0.750D-02
 Coeff-Com:  0.175D-01 0.140D-01-0.161D-01-0.337D-01-0.992D-02 0.873D-01
 Coeff-Com:  0.853D-01-0.798D-01-0.140D+00-0.470D-01 0.320D+00 0.816D+00
 Coeff:     -0.896D-06 0.291D-03 0.232D-03-0.147D-02-0.510D-02-0.750D-02
 Coeff:      0.175D-01 0.140D-01-0.161D-01-0.337D-01-0.992D-02 0.873D-01
 Coeff:      0.853D-01-0.798D-01-0.140D+00-0.470D-01 0.320D+00 0.816D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.15D-09 MaxDP=1.34D-06 DE=-2.09D-11 OVMax= 4.00D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.99D-09    CP:  1.01D+00  1.07D+00  6.27D-01  9.05D-01  1.09D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.85D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.31D+00  1.42D+00  1.27D+00
 E= -2747.58967999903     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 7.13D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58967999916     IErMin=19 ErrMin= 7.13D-09
 ErrMax= 7.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-14 BMatP= 1.31D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.920D-07-0.123D-03-0.886D-04 0.784D-03 0.244D-02 0.251D-02
 Coeff-Com: -0.108D-01-0.357D-02 0.105D-01 0.144D-01-0.461D-02-0.625D-01
 Coeff-Com: -0.835D-02 0.831D-01 0.274D-01-0.799D-01-0.180D+00 0.182D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.920D-07-0.123D-03-0.886D-04 0.784D-03 0.244D-02 0.251D-02
 Coeff:     -0.108D-01-0.357D-02 0.105D-01 0.144D-01-0.461D-02-0.625D-01
 Coeff:     -0.835D-02 0.831D-01 0.274D-01-0.799D-01-0.180D+00 0.182D+00
 Coeff:      0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.25D-09 MaxDP=4.11D-07 DE= 4.73D-11 OVMax= 2.02D-07

 Error on total polarization charges =  0.01494
 SCF Done:  E(UBHandHLYP) =  -2747.58968000     A.U. after   19 cycles
            NFock= 19  Conv=0.43D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739170996734D+03 PE=-9.635636960407D+03 EE= 2.584635782312D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Wed Jul  7 23:00:31 2021, MaxMem=  4294967296 cpu:      3553.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14799321D+03


 **** Warning!!: The largest beta MO coefficient is  0.15233175D+03

 Leave Link  801 at Wed Jul  7 23:00:31 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 23:00:33 2021, MaxMem=  4294967296 cpu:        26.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 23:00:34 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 23:06:48 2021, MaxMem=  4294967296 cpu:      4545.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.95D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.12D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.89D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.83D-03 3.94D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.14D-05 7.27D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-07 4.44D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-09 3.56D-06.
     29 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.78D-11 2.97D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.44D-13 1.72D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.44D-15 4.85D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.40D-15 5.22D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   624 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.14 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Jul  7 23:30:09 2021, MaxMem=  4294967296 cpu:     18244.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Wed Jul  7 23:30:26 2021, MaxMem=  4294967296 cpu:       223.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Jul  7 23:30:27 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Jul  7 23:34:41 2021, MaxMem=  4294967296 cpu:      3354.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.38585346D-01-9.37090270D-01-5.54821760D+00
 Polarizability= 1.82773794D+02-1.16091410D+00 1.46429857D+02
                 1.76885343D+00 3.96374298D+00 1.39217055D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000056228   -0.000017045    0.000009960
      2        6          -0.000197861    0.000110623    0.000076151
      3        6           0.000040277   -0.000082839   -0.000023294
      4        1           0.000010618   -0.000038902    0.000010057
      5        1           0.000021275   -0.000014016    0.000000283
      6        1          -0.000050885    0.000104220    0.000041134
      7        7          -0.000081455   -0.000051501   -0.000188707
      8        1          -0.000050701    0.000004601   -0.000091981
      9        1          -0.000030785    0.000125968   -0.000087872
     10        1          -0.000046146   -0.000012334   -0.000022017
     11        8          -0.000009847   -0.000027635    0.000024363
     12        1           0.000082727   -0.000124503    0.000065779
     13        8           0.000164219   -0.000090706    0.000199306
     14       29          -0.000246436    0.000134087   -0.000087434
     15       17          -0.000032133    0.000089265    0.000040577
     16        6          -0.000241775   -0.000035961   -0.000063853
     17        6           0.000057388   -0.000027566    0.000011663
     18        6          -0.000014782    0.000004227    0.000024458
     19        1          -0.000020739    0.000066724    0.000048363
     20        1           0.000010944    0.000019230   -0.000005328
     21        1          -0.000008668   -0.000001620   -0.000011367
     22        7           0.000092793   -0.000199160    0.000130067
     23        1           0.000043101   -0.000002702   -0.000010100
     24        1           0.000005989    0.000045818    0.000009544
     25        1           0.000136841    0.000014742    0.000116044
     26        8          -0.000027494    0.000047067   -0.000016319
     27        1           0.000012624    0.000017908   -0.000011159
     28        8           0.000324682   -0.000057990   -0.000188318
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000324682 RMS     0.000091108
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Jul  7 23:34:41 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000378965 RMS     0.000067509
 Search for a local minimum.
 Step number  22 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .67509D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00026   0.00105   0.00245   0.00291   0.00296
     Eigenvalues ---    0.00342   0.00372   0.00411   0.00829   0.01083
     Eigenvalues ---    0.01299   0.01419   0.01620   0.01695   0.02057
     Eigenvalues ---    0.02331   0.02693   0.02924   0.03176   0.03204
     Eigenvalues ---    0.03629   0.03985   0.04011   0.04333   0.04461
     Eigenvalues ---    0.04719   0.04776   0.04833   0.04955   0.05045
     Eigenvalues ---    0.05163   0.05386   0.05747   0.06416   0.06877
     Eigenvalues ---    0.07889   0.08098   0.08393   0.09036   0.10110
     Eigenvalues ---    0.11191   0.12797   0.13186   0.13453   0.13977
     Eigenvalues ---    0.16017   0.16203   0.16553   0.16732   0.17807
     Eigenvalues ---    0.19864   0.21225   0.23859   0.25241   0.29472
     Eigenvalues ---    0.30152   0.30720   0.31454   0.33157   0.33787
     Eigenvalues ---    0.34177   0.35895   0.35972   0.36105   0.36298
     Eigenvalues ---    0.36360   0.36945   0.37412   0.46959   0.47040
     Eigenvalues ---    0.48012   0.48118   0.50909   0.51533   0.55209
     Eigenvalues ---    0.56207   0.80680   0.82709
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21
 RFO step:  Lambda=-2.98960129D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  5.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.3754122182D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00955   -0.00955
 Iteration  1 RMS(Cart)=  0.01420598 RMS(Int)=  0.00009929
 Iteration  2 RMS(Cart)=  0.00016766 RMS(Int)=  0.00002799
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002799
 ITry= 1 IFail=0 DXMaxC= 8.15D-02 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86622   0.00018  -0.00002   0.00078   0.00083   2.86705
    R2        2.45932   0.00004   0.00000   0.00015   0.00015   2.45946
    R3        2.30502  -0.00004  -0.00002   0.00005   0.00007   2.30509
    R4        2.87728  -0.00002  -0.00002   0.00001  -0.00002   2.87726
    R5        2.77880   0.00018  -0.00001   0.00104   0.00107   2.77987
    R6        2.05717   0.00001   0.00000   0.00001   0.00001   2.05718
    R7        2.05219   0.00003  -0.00003   0.00015   0.00012   2.05231
    R8        2.04883   0.00000   0.00000   0.00001   0.00001   2.04884
    R9        2.05205   0.00008   0.00000   0.00018   0.00018   2.05223
   R10        1.91259  -0.00006   0.00001  -0.00030  -0.00030   1.91229
   R11        1.90810   0.00001   0.00000   0.00000   0.00000   1.90810
   R12        3.86142   0.00038  -0.00021   0.00107   0.00081   3.86223
   R13        1.81363  -0.00010   0.00000  -0.00009  -0.00009   1.81354
   R14        3.81652  -0.00002   0.00025  -0.00081  -0.00061   3.81591
   R15        4.60733   0.00010   0.00031   0.00038   0.00068   4.60801
   R16        3.86394   0.00010   0.00004   0.00286   0.00293   3.86687
   R17        3.81408   0.00004  -0.00039  -0.00017  -0.00051   3.81357
   R18        2.85233  -0.00019   0.00003  -0.00099  -0.00102   2.85132
   R19        2.45356  -0.00005  -0.00001   0.00024   0.00023   2.45379
   R20        2.31065  -0.00027   0.00002  -0.00059  -0.00058   2.31007
   R21        2.87551  -0.00005   0.00000   0.00027   0.00027   2.87579
   R22        4.04135   0.00000  -0.00001   0.00062   0.00061   4.04196
   R23        2.78203   0.00002   0.00001   0.00020   0.00017   2.78221
   R24        2.05639   0.00001  -0.00001  -0.00024  -0.00025   2.05614
   R25        2.05251   0.00006   0.00000   0.00017   0.00017   2.05268
   R26        2.04937   0.00002   0.00000   0.00001   0.00001   2.04938
   R27        2.04732   0.00000   0.00000  -0.00002  -0.00002   2.04730
   R28        1.91255   0.00004  -0.00001  -0.00014  -0.00015   1.91240
   R29        1.90731  -0.00015   0.00000  -0.00040  -0.00040   1.90691
   R30        1.82142   0.00000   0.00000  -0.00006  -0.00006   1.82136
    A1        2.09716   0.00019   0.00002   0.00008   0.00009   2.09726
    A2        2.11375   0.00003  -0.00006   0.00069   0.00064   2.11439
    A3        2.07147  -0.00022   0.00004  -0.00075  -0.00072   2.07074
    A4        1.99939   0.00001   0.00018  -0.00098  -0.00081   1.99858
    A5        1.86807  -0.00008  -0.00003   0.00102   0.00100   1.86908
    A6        1.82454   0.00007  -0.00012   0.00087   0.00074   1.82528
    A7        1.97696   0.00005   0.00011  -0.00011  -0.00001   1.97696
    A8        1.91307  -0.00006  -0.00002  -0.00081  -0.00082   1.91224
    A9        1.87169   0.00001  -0.00015   0.00016   0.00001   1.87170
   A10        1.94561   0.00002   0.00008   0.00050   0.00059   1.94619
   A11        1.90057  -0.00001  -0.00001  -0.00021  -0.00023   1.90035
   A12        1.95384  -0.00009  -0.00001  -0.00124  -0.00126   1.95258
   A13        1.89780   0.00000  -0.00002   0.00011   0.00009   1.89789
   A14        1.90040   0.00006  -0.00002   0.00098   0.00096   1.90136
   A15        1.86308   0.00002  -0.00002  -0.00014  -0.00017   1.86291
   A16        1.92017  -0.00001   0.00011   0.00060   0.00074   1.92091
   A17        1.91422   0.00001  -0.00007  -0.00011  -0.00015   1.91407
   A18        1.91795  -0.00002  -0.00017   0.00006  -0.00023   1.91772
   A19        1.85728  -0.00004   0.00005  -0.00103  -0.00099   1.85629
   A20        1.91093   0.00003   0.00023   0.00391   0.00416   1.91509
   A21        1.94247   0.00004  -0.00014  -0.00341  -0.00352   1.93896
   A22        1.98413   0.00010  -0.00001   0.00077   0.00076   1.98489
   A23        2.00009   0.00011  -0.00015   0.00022  -0.00005   2.00004
   A24        1.40586  -0.00004  -0.00004   0.00188   0.00193   1.40780
   A25        1.72098  -0.00004  -0.00073  -0.00494  -0.00567   1.71532
   A26        1.75496   0.00010   0.00004   0.00283   0.00290   1.75786
   A27        2.77843   0.00000   0.00102   0.00618   0.00717   2.78561
   A28        1.73212   0.00002  -0.00001   0.00495   0.00493   1.73705
   A29        2.81958  -0.00011  -0.00012  -0.01159  -0.01173   2.80785
   A30        1.59522   0.00004   0.00010  -0.00524  -0.00504   1.59018
   A31        1.72422   0.00008   0.00019   0.00586   0.00604   1.73026
   A32        1.77371   0.00004  -0.00033  -0.00211  -0.00242   1.77129
   A33        1.41672  -0.00013   0.00016  -0.00099  -0.00096   1.41576
   A34        2.00926  -0.00001  -0.00002  -0.00063  -0.00061   2.00865
   A35        2.13463   0.00006   0.00005   0.00076   0.00074   2.13537
   A36        2.13871  -0.00004  -0.00003  -0.00007  -0.00007   2.13864
   A37        1.98344  -0.00002  -0.00001  -0.00223  -0.00222   1.98121
   A38        2.48260  -0.00002  -0.00001  -0.00233  -0.00233   2.48027
   A39        1.87457  -0.00004   0.00006   0.00057   0.00057   1.87513
   A40        1.82706   0.00001  -0.00003   0.00129   0.00128   1.82834
   A41        1.98453   0.00003  -0.00007  -0.00100  -0.00103   1.98350
   A42        1.90595  -0.00001   0.00001   0.00012   0.00012   1.90607
   A43        1.69621   0.00004  -0.00001  -0.00059  -0.00056   1.69564
   A44        1.64403   0.00000  -0.00004   0.00053   0.00048   1.64451
   A45        1.87916   0.00003   0.00004   0.00163   0.00167   1.88084
   A46        1.93946  -0.00004  -0.00004  -0.00071  -0.00075   1.93871
   A47        1.92863  -0.00003   0.00002  -0.00013  -0.00011   1.92853
   A48        1.89883   0.00003   0.00000   0.00033   0.00033   1.89916
   A49        1.89673   0.00003   0.00001   0.00020   0.00021   1.89694
   A50        1.89460  -0.00001   0.00001   0.00007   0.00008   1.89468
   A51        1.94673   0.00003   0.00004   0.00316   0.00318   1.94991
   A52        1.82216  -0.00005   0.00003   0.00092   0.00097   1.82313
   A53        1.99205   0.00008  -0.00010  -0.00277  -0.00287   1.98918
   A54        1.92433   0.00000  -0.00003  -0.00073  -0.00075   1.92358
   A55        1.91861  -0.00007   0.00003  -0.00046  -0.00041   1.91819
   A56        1.85493   0.00001   0.00002  -0.00022  -0.00021   1.85472
   A57        1.93654   0.00000   0.00001   0.00011   0.00013   1.93666
   A58        2.00124   0.00010   0.00006   0.00240   0.00250   2.00375
    D1       -0.68659   0.00006   0.00058   0.00210   0.00268  -0.68391
    D2       -2.89377   0.00005   0.00033   0.00214   0.00247  -2.89130
    D3        1.40746   0.00004   0.00057   0.00114   0.00171   1.40917
    D4        2.49865   0.00005   0.00074   0.00166   0.00240   2.50105
    D5        0.29147   0.00004   0.00049   0.00170   0.00219   0.29366
    D6       -1.69048   0.00003   0.00073   0.00070   0.00143  -1.68906
    D7        0.06017   0.00006   0.00007   0.00192   0.00199   0.06216
    D8       -3.12402   0.00007  -0.00009   0.00238   0.00230  -3.12172
    D9        0.04355  -0.00003   0.00025  -0.00817  -0.00792   0.03563
   D10       -3.05502  -0.00005   0.00040  -0.00862  -0.00822  -3.06324
   D11       -1.01267   0.00006  -0.00029   0.00773   0.00743  -1.00524
   D12       -3.10646   0.00005  -0.00031   0.00742   0.00710  -3.09936
   D13        1.12086   0.00009  -0.00026   0.00847   0.00820   1.12907
   D14        1.13700   0.00000  -0.00010   0.00823   0.00814   1.14515
   D15       -0.95679  -0.00001  -0.00012   0.00792   0.00781  -0.94898
   D16       -3.01265   0.00003  -0.00007   0.00897   0.00891  -3.00373
   D17       -3.05672   0.00000  -0.00023   0.00781   0.00758  -3.04914
   D18        1.13267  -0.00001  -0.00025   0.00749   0.00725   1.13992
   D19       -0.92318   0.00003  -0.00020   0.00855   0.00835  -0.91483
   D20        1.64363   0.00002  -0.00071   0.01110   0.01039   1.65402
   D21       -2.60235  -0.00004  -0.00062   0.01014   0.00953  -2.59282
   D22       -0.46165   0.00000  -0.00095   0.00584   0.00489  -0.45676
   D23       -0.57683   0.00003  -0.00099   0.01167   0.01067  -0.56616
   D24        1.46038  -0.00003  -0.00090   0.01071   0.00982   1.47019
   D25       -2.68211   0.00001  -0.00124   0.00641   0.00518  -2.67693
   D26       -2.68980   0.00007  -0.00093   0.01264   0.01170  -2.67810
   D27       -0.65259   0.00002  -0.00084   0.01167   0.01084  -0.64175
   D28        1.48811   0.00006  -0.00118   0.00737   0.00620   1.49431
   D29        0.40022   0.00000   0.00087  -0.00765  -0.00677   0.39344
   D30       -1.31054  -0.00002   0.00078  -0.01367  -0.01288  -1.32342
   D31       -3.06782  -0.00011   0.00074  -0.01919  -0.01843  -3.08625
   D32        1.59383  -0.00001   0.00004  -0.02583  -0.02582   1.56800
   D33       -1.71064   0.00001   0.00069  -0.01090  -0.01020  -1.72084
   D34        2.86179  -0.00001   0.00061  -0.01692  -0.01630   2.84549
   D35        1.10451  -0.00011   0.00056  -0.02244  -0.02185   1.08266
   D36       -0.51703   0.00000  -0.00014  -0.02908  -0.02925  -0.54627
   D37        2.52414   0.00002   0.00056  -0.01002  -0.00945   2.51468
   D38        0.81338   0.00000   0.00048  -0.01604  -0.01556   0.79782
   D39       -0.94390  -0.00009   0.00044  -0.02156  -0.02111  -0.96501
   D40       -2.56544   0.00001  -0.00027  -0.02820  -0.02850  -2.59394
   D41       -0.25402   0.00001  -0.00064   0.00875   0.00809  -0.24593
   D42        1.44371  -0.00005  -0.00139   0.00323   0.00185   1.44556
   D43       -1.91261  -0.00016  -0.00062  -0.00470  -0.00528  -1.91789
   D44       -3.05893   0.00001  -0.00172   0.00049  -0.00120  -3.06013
   D45       -2.51864  -0.00004  -0.00196  -0.02098  -0.02292  -2.54156
   D46        1.68665  -0.00002  -0.00197  -0.02229  -0.02423   1.66242
   D47       -0.33109  -0.00005  -0.00196  -0.02121  -0.02315  -0.35424
   D48       -0.91724   0.00008  -0.00202  -0.00975  -0.01179  -0.92902
   D49       -2.99513   0.00010  -0.00203  -0.01105  -0.01310  -3.00823
   D50        1.27032   0.00007  -0.00202  -0.00997  -0.01202   1.25829
   D51        2.00990  -0.00003  -0.00126  -0.01769  -0.01894   1.99096
   D52       -0.06799  -0.00001  -0.00126  -0.01899  -0.02026  -0.08825
   D53       -2.08573  -0.00004  -0.00126  -0.01791  -0.01917  -2.10490
   D54        0.25573  -0.00005  -0.00091  -0.01466  -0.01556   0.24017
   D55       -1.82216  -0.00003  -0.00092  -0.01596  -0.01688  -1.83904
   D56        2.44328  -0.00006  -0.00091  -0.01488  -0.01579   2.42749
   D57        1.54548  -0.00003   0.00128   0.01425   0.01560   1.56109
   D58        2.70688  -0.00006   0.00052  -0.00192  -0.00140   2.70549
   D59       -1.83562  -0.00003   0.00051   0.00190   0.00244  -1.83318
   D60       -0.13855   0.00003   0.00079   0.00802   0.00879  -0.12976
   D61       -0.74184   0.00001  -0.00035  -0.01362  -0.01396  -0.75580
   D62       -0.71454   0.00001  -0.00022  -0.01466  -0.01489  -0.72944
   D63       -2.95258   0.00002  -0.00030  -0.01116  -0.01147  -2.96405
   D64        1.33632   0.00000  -0.00036  -0.01385  -0.01420   1.32213
   D65        2.43565  -0.00002  -0.00030  -0.01545  -0.01576   2.41989
   D66        2.46294  -0.00002  -0.00018  -0.01649  -0.01669   2.44625
   D67        0.22490  -0.00001  -0.00025  -0.01299  -0.01326   0.21164
   D68       -1.76938  -0.00003  -0.00031  -0.01568  -0.01599  -1.78537
   D69       -3.09288  -0.00003   0.00004  -0.00235  -0.00231  -3.09519
   D70        0.01273   0.00000   0.00000  -0.00050  -0.00049   0.01224
   D71       -0.01438  -0.00003  -0.00051   0.00083   0.00034  -0.01403
   D72       -3.11742  -0.00006  -0.00046  -0.00112  -0.00158  -3.11900
   D73       -1.08248   0.00003  -0.00018   0.00135   0.00119  -1.08129
   D74        1.02458   0.00002  -0.00018   0.00104   0.00088   1.02546
   D75        1.06928  -0.00003  -0.00016  -0.00049  -0.00067   1.06861
   D76       -3.10684  -0.00003  -0.00016  -0.00080  -0.00098  -3.10782
   D77       -3.11497   0.00003  -0.00015   0.00101   0.00086  -3.11410
   D78       -1.00790   0.00002  -0.00015   0.00070   0.00055  -1.00735
   D79       -0.31106   0.00004   0.00090   0.01778   0.01867  -0.29239
   D80        1.70499   0.00000   0.00094   0.02036   0.02130   1.72629
   D81       -2.53881  -0.00003   0.00097   0.01938   0.02036  -2.51845
   D82       -2.52116   0.00008   0.00091   0.02096   0.02187  -2.49929
   D83       -0.50511   0.00003   0.00096   0.02354   0.02450  -0.48061
   D84        1.53428   0.00001   0.00099   0.02256   0.02356   1.55783
   D85       -2.94651   0.00006   0.00087   0.02094   0.02180  -2.92472
   D86       -0.93047   0.00002   0.00092   0.02351   0.02443  -0.90604
   D87        1.10892  -0.00001   0.00095   0.02254   0.02348   1.13241
   D88        1.64805   0.00004   0.00091   0.02030   0.02120   1.66925
   D89       -2.61909   0.00000   0.00096   0.02288   0.02383  -2.59526
   D90       -0.57970  -0.00002   0.00099   0.02190   0.02288  -0.55682
         Item               Value     Threshold  Converged?
 Maximum Force            0.000379     0.000450     YES
 RMS     Force            0.000068     0.000300     YES
 Maximum Displacement     0.081500     0.001800     NO 
 RMS     Displacement     0.014202     0.001200     NO 
 Predicted change in Energy=-1.251843D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Jul  7 23:34:46 2021, MaxMem=  4294967296 cpu:        64.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.479439   -0.608336    0.915770
      2          6           0       -2.854914   -0.060094   -0.448149
      3          6           0       -4.041872   -0.753541   -1.102764
      4          1           0       -3.867938   -1.819677   -1.214913
      5          1           0       -4.202983   -0.321746   -2.084135
      6          1           0       -4.958782   -0.603199   -0.540572
      7          7           0       -1.638231   -0.086431   -1.274560
      8          1           0       -3.098527    0.985123   -0.265793
      9          1           0       -1.608829   -0.936986   -1.822023
     10          1           0       -1.659772    0.676587   -1.935529
     11          8           0       -3.407778   -0.960457    1.757246
     12          1           0       -4.297101   -0.886892    1.404136
     13          8           0       -1.313328   -0.687036    1.264911
     14         29           0        0.016113    0.022214   -0.079371
     15         17           0       -0.094607    2.398036    0.458452
     16          6           0        2.601418   -0.787577    0.465921
     17          6           0        2.711002   -0.624631   -1.030100
     18          6           0        4.005755    0.039667   -1.475295
     19          1           0        4.085431    1.046798   -1.076250
     20          1           0        4.025690    0.090043   -2.558425
     21          1           0        4.861305   -0.534820   -1.141047
     22          7           0        1.499913    0.076613   -1.487404
     23          1           0        2.675574   -1.638789   -1.422664
     24          1           0        1.692911    1.062048   -1.613127
     25          1           0        1.220420   -0.274265   -2.391307
     26          8           0        3.681366   -1.203178    1.055040
     27          1           0        3.533614   -1.325563    1.999573
     28          8           0        1.560549   -0.578971    1.072077
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517178   0.000000
     3  C    2.556709   1.522583   0.000000
     4  H    2.816928   2.170317   1.086038   0.000000
     5  H    3.471623   2.135931   1.084202   1.763973   0.000000
     6  H    2.875430   2.174802   1.085995   1.767625   1.741561
     7  N    2.403656   1.471042   2.500408   2.824764   2.699766
     8  H    2.078094   1.088613   2.147876   3.059367   2.496818
     9  H    2.891623   2.051632   2.543754   2.500260   2.678966
    10  H    3.233077   2.045326   2.900545   3.409783   2.736179
    11  O    1.301493   2.445421   2.936758   3.127896   3.974483
    12  H    1.902627   2.488867   2.523385   2.813128   3.535008
    13  O    1.219799   2.388330   3.613207   3.736099   4.438429
    14  Cu   2.759652   2.895784   4.256333   4.446107   4.683819
    15  Cl   3.864562   3.805735   5.286845   5.901464   5.544431
    16  C    5.103881   5.579992   6.826070   6.763356   7.281460
    17  C    5.543226   5.624659   6.754495   6.689151   7.000423
    18  C    6.942251   6.937850   8.095200   8.094442   8.239216
    19  H    7.057276   7.056069   8.324361   8.455293   8.460884
    20  H    7.407731   7.198508   8.241125   8.231733   8.252611
    21  H    7.623807   7.761798   8.905945   8.823604   9.115708
    22  N    4.698898   4.479202   5.616803   5.699472   5.747852
    23  H    5.753631   5.833374   6.783073   6.549307   7.034678
    24  H    5.156938   4.826912   6.036933   6.275823   6.074397
    25  H    4.973663   4.519964   5.438912   5.446429   5.432302
    26  O    6.191022   6.803614   8.031606   7.907259   8.531958
    27  H    6.151898   6.957445   8.206076   8.084555   8.805637
    28  O    4.043117   4.698578   6.012281   6.019812   6.576180
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439745   0.000000
     8  H    2.461467   2.073235   0.000000
     9  H    3.602182   1.011940   2.887136   0.000000
    10  H    3.803580   1.009723   2.225585   1.618362   0.000000
    11  O    2.795213   3.617605   2.823757   4.005987   4.401366
    12  H    2.073690   3.858204   2.780230   4.199693   4.533578
    13  O    4.068923   2.629677   2.885499   3.111103   3.496042
    14  Cu   5.035219   2.043804   3.265414   2.568528   2.584979
    15  Cl   5.802211   3.399807   3.397703   4.314604   3.338304
    16  C    7.629131   4.636324   6.013920   4.794078   5.105730
    17  C    7.685420   4.389219   6.076684   4.402913   4.649370
    18  C    9.036033   5.648962   7.268260   5.709433   5.719762
    19  H    9.209084   5.838137   7.229792   6.075868   5.820892
    20  H    9.234341   5.810289   7.537360   5.774503   5.749480
    21  H    9.838666   6.516352   8.150780   6.518289   6.680057
    22  N    6.563030   3.149576   4.843900   3.286887   3.247213
    23  H    7.754606   4.587010   6.446976   4.359831   4.941581
    24  H    6.940348   3.539793   4.977861   3.865392   3.390134
    25  H    6.458789   3.074783   4.975657   2.961069   3.067142
    26  O    8.806708   5.913736   7.245702   6.027811   6.403497
    27  H    8.893533   6.245268   7.379460   6.418746   6.816516
    28  O    6.715869   3.997686   5.093453   4.306849   4.581767
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959685   0.000000
    13  O    2.168842   2.993699   0.000000
    14  Cu   4.007722   4.650923   2.019293   0.000000
    15  Cl   4.893204   5.417197   3.413697   2.438452   0.000000
    16  C    6.148808   6.962735   3.996714   2.763495   4.173337
    17  C    6.732128   7.423463   4.633163   2.929969   4.384490
    18  C    8.149236   8.836688   6.027393   4.226837   5.110211
    19  H    8.258690   8.953118   6.134640   4.313107   4.653373
    20  H    8.659389   9.269582   6.612630   4.714554   5.604038
    21  H    8.772628   9.512009   6.628567   4.991325   5.976714
    22  N    5.974002   6.549406   4.009080   2.046259   3.423135
    23  H    6.897763   7.561372   4.903084   3.411173   5.244851
    24  H    6.439485   6.984446   4.514407   2.499063   3.044918
    25  H    6.253125   6.724860   4.467459   2.623605   4.122089
    26  O    7.127971   7.992362   5.025675   4.027723   5.251917
    27  H    6.955210   7.865563   4.943712   4.302479   5.422567
    28  O    5.029837   5.875129   2.882365   2.018053   3.461019
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508853   0.000000
    18  C    2.534722   1.521800   0.000000
    19  H    2.818780   2.164454   1.086231   0.000000
    20  H    3.456218   2.138912   1.084484   1.765161   0.000000
    21  H    2.784479   2.155036   1.083385   1.762865   1.760019
    22  N    2.403251   1.472280   2.506144   2.791991   2.743505
    23  H    2.072876   1.088062   2.142280   3.052880   2.470148
    24  H    2.927276   2.054585   2.532491   2.452066   2.698193
    25  H    3.214716   2.048775   2.948851   3.418022   2.833760
    26  O    1.298489   2.371525   2.837691   3.125389   3.853325
    27  H    1.873635   3.216662   3.763174   3.923428   4.798066
    28  O    1.222436   2.396826   3.584809   3.692352   4.439038
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434060   0.000000
    23  H    2.464848   2.080619   0.000000
    24  H    3.579325   1.011997   2.880352   0.000000
    25  H    3.858379   1.009096   2.217582   1.616955   0.000000
    26  O    2.581039   3.586171   2.709316   4.025459   4.335487
    27  H    3.500220   4.273294   3.542041   4.705367   5.073059
    28  O    3.974275   2.642803   2.930910   3.149728   3.493361
                   26         27         28
    26  O    0.000000
    27  H    0.963821   0.000000
    28  O    2.210835   2.304481   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.58D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.545960    0.927670    0.036054
      2          6           0        2.816380   -0.504372   -0.385797
      3          6           0        3.955265   -0.664599   -1.383558
      4          1           0        3.779218   -0.085297   -2.285165
      5          1           0        4.040888   -1.711247   -1.653170
      6          1           0        4.910496   -0.372210   -0.957615
      7          7           0        1.541959   -1.062164   -0.864006
      8          1           0        3.067228   -1.019946    0.539588
      9          1           0        1.476629   -0.966448   -1.869289
     10          1           0        1.510366   -2.052569   -0.669998
     11          8           0        3.535981    1.748178    0.237322
     12          1           0        4.396284    1.370687    0.041427
     13          8           0        1.409368    1.322276    0.236934
     14         29           0       -0.019823   -0.088356    0.024628
     15         17           0        0.117706   -1.136101    2.222209
     16          6           0       -2.553228    0.998132   -0.171095
     17          6           0       -2.774249   -0.270431   -0.957564
     18          6           0       -4.101979   -0.949382   -0.654187
     19          1           0       -4.157264   -1.251374    0.387754
     20          1           0       -4.202397   -1.829860   -1.279311
     21          1           0       -4.927313   -0.280261   -0.865903
     22          7           0       -1.604158   -1.136200   -0.736344
     23          1           0       -2.762572    0.043708   -1.999226
     24          1           0       -1.811225   -1.829989   -0.029295
     25          1           0       -1.390542   -1.647243   -1.579835
     26          8           0       -3.584304    1.783405   -0.091714
     27          1           0       -3.366307    2.591499    0.386213
     28          8           0       -1.471435    1.281519    0.322631
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8991060      0.2971270      0.2877273
 Leave Link  202 at Wed Jul  7 23:34:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.0591869567 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.25D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.61%
 GePol: Cavity surface area                          =    298.055 Ang**2
 GePol: Cavity volume                                =    306.255 Ang**3
 Leave Link  301 at Wed Jul  7 23:34:47 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.44D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Wed Jul  7 23:34:49 2021, MaxMem=  4294967296 cpu:        35.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Jul  7 23:34:50 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999953   -0.009714    0.000551   -0.000042 Ang=  -1.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05088740106    
 Leave Link  401 at Wed Jul  7 23:35:20 2021, MaxMem=  4294967296 cpu:       376.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.44D-15 for   2181.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.14D-15 for   1086   1002.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   2181.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.23D-12 for   1749   1742.
 E= -2747.58918934940    
 DIIS: error= 6.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58918934940     IErMin= 1 ErrMin= 6.28D-04
 ErrMax= 6.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-03 BMatP= 1.50D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=9.21D-04 MaxDP=1.46D-01              OVMax= 3.74D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.09D-04    CP:  1.01D+00
 E= -2747.58966358050     Delta-E=       -0.000474231100 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58966358050     IErMin= 2 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 1.50D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.106D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.106D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.63D-02 DE=-4.74D-04 OVMax= 1.12D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.72D-05    CP:  1.01D+00  1.07D+00
 E= -2747.58968058832     Delta-E=       -0.000017007821 Rises=F Damp=F
 DIIS: error= 3.98D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58968058832     IErMin= 3 ErrMin= 3.98D-05
 ErrMax= 3.98D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 3.82D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.561D-01 0.447D+00 0.609D+00
 Coeff:     -0.561D-01 0.447D+00 0.609D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.16D-05 MaxDP=9.38D-03 DE=-1.70D-05 OVMax= 3.18D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.88D-05    CP:  1.01D+00  1.06D+00  8.57D-01
 E= -2747.58968321440     Delta-E=       -0.000002626080 Rises=F Damp=F
 DIIS: error= 1.44D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58968321440     IErMin= 4 ErrMin= 1.44D-05
 ErrMax= 1.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-06 BMatP= 1.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.208D-02-0.361D-01 0.245D+00 0.794D+00
 Coeff:     -0.208D-02-0.361D-01 0.245D+00 0.794D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.20D-05 MaxDP=2.81D-03 DE=-2.63D-06 OVMax= 2.70D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.01D+00  1.06D+00  1.00D+00  8.33D-01
 E= -2747.58968383602     Delta-E=       -0.000000621626 Rises=F Damp=F
 DIIS: error= 1.23D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58968383602     IErMin= 5 ErrMin= 1.23D-05
 ErrMax= 1.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-07 BMatP= 1.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-02-0.529D-01 0.896D-01 0.436D+00 0.524D+00
 Coeff:      0.292D-02-0.529D-01 0.896D-01 0.436D+00 0.524D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.23D-05 MaxDP=2.05D-03 DE=-6.22D-07 OVMax= 1.51D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.08D-06    CP:  1.01D+00  1.06D+00  9.79D-01  9.94D-01  7.63D-01
 E= -2747.58968404719     Delta-E=       -0.000000211170 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58968404719     IErMin= 6 ErrMin= 1.13D-05
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 5.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.601D-03 0.516D-02-0.523D-01-0.152D+00 0.117D-01 0.119D+01
 Coeff:      0.601D-03 0.516D-02-0.523D-01-0.152D+00 0.117D-01 0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.34D-06 MaxDP=9.15D-04 DE=-2.11D-07 OVMax= 3.17D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.51D-06    CP:  1.01D+00  1.06D+00  1.00D+00  1.03D+00  1.14D+00
                    CP:  1.89D+00
 E= -2747.58968436046     Delta-E=       -0.000000313262 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58968436046     IErMin= 7 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-02 0.347D-01-0.691D-01-0.312D+00-0.325D+00 0.299D+00
 Coeff-Com:  0.138D+01
 Coeff:     -0.164D-02 0.347D-01-0.691D-01-0.312D+00-0.325D+00 0.299D+00
 Coeff:      0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.42D-03 DE=-3.13D-07 OVMax= 4.93D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.26D-06    CP:  1.01D+00  1.05D+00  1.00D+00  1.15D+00  1.55D+00
                    CP:  3.00D+00  2.20D+00
 E= -2747.58968476112     Delta-E=       -0.000000400662 Rises=F Damp=F
 DIIS: error= 7.93D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58968476112     IErMin= 8 ErrMin= 7.93D-06
 ErrMax= 7.93D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.30D-08 BMatP= 1.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-02 0.212D-01 0.128D-01-0.557D-01-0.252D+00-0.127D+01
 Coeff-Com:  0.110D+01 0.145D+01
 Coeff:     -0.205D-02 0.212D-01 0.128D-01-0.557D-01-0.252D+00-0.127D+01
 Coeff:      0.110D+01 0.145D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.88D-05 MaxDP=2.48D-03 DE=-4.01D-07 OVMax= 8.67D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  1.01D+00  1.05D+00  1.02D+00  1.25D+00  2.34D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58968524514     Delta-E=       -0.000000484021 Rises=F Damp=F
 DIIS: error= 4.80D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58968524514     IErMin= 9 ErrMin= 4.80D-06
 ErrMax= 4.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 8.30D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D-03-0.238D-01 0.559D-01 0.225D+00 0.225D+00-0.464D+00
 Coeff-Com: -0.871D+00 0.208D+00 0.164D+01
 Coeff:      0.967D-03-0.238D-01 0.559D-01 0.225D+00 0.225D+00-0.464D+00
 Coeff:     -0.871D+00 0.208D+00 0.164D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.89D-05 MaxDP=2.45D-03 DE=-4.84D-07 OVMax= 8.82D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.29D-06    CP:  1.01D+00  1.05D+00  1.05D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.56D+00
 E= -2747.58968546535     Delta-E=       -0.000000220211 Rises=F Damp=F
 DIIS: error= 1.71D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58968546535     IErMin=10 ErrMin= 1.71D-06
 ErrMax= 1.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-09 BMatP= 2.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.658D-03-0.114D-01 0.165D-01 0.812D-01 0.120D+00 0.488D-01
 Coeff-Com: -0.445D+00-0.181D+00 0.526D+00 0.845D+00
 Coeff:      0.658D-03-0.114D-01 0.165D-01 0.812D-01 0.120D+00 0.488D-01
 Coeff:     -0.445D+00-0.181D+00 0.526D+00 0.845D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.42D-06 MaxDP=4.42D-04 DE=-2.20D-07 OVMax= 1.81D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  1.01D+00  1.05D+00  1.05D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00  1.22D+00
 E= -2747.58968548038     Delta-E=       -0.000000015027 Rises=F Damp=F
 DIIS: error= 1.49D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58968548038     IErMin=11 ErrMin= 1.49D-06
 ErrMax= 1.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 5.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.658D-04 0.311D-02-0.104D-01-0.390D-01-0.217D-01 0.135D+00
 Coeff-Com:  0.119D+00-0.122D+00-0.301D+00 0.276D+00 0.961D+00
 Coeff:     -0.658D-04 0.311D-02-0.104D-01-0.390D-01-0.217D-01 0.135D+00
 Coeff:      0.119D+00-0.122D+00-0.301D+00 0.276D+00 0.961D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.39D-06 MaxDP=1.42D-04 DE=-1.50D-08 OVMax= 8.44D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.96D-07    CP:  1.01D+00  1.05D+00  1.06D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.91D+00  1.31D+00
                    CP:  1.45D+00
 E= -2747.58968548654     Delta-E=       -0.000000006163 Rises=F Damp=F
 DIIS: error= 1.37D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58968548654     IErMin=12 ErrMin= 1.37D-06
 ErrMax= 1.37D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-03 0.333D-02-0.450D-02-0.227D-01-0.322D-01-0.263D-01
 Coeff-Com:  0.132D+00 0.569D-01-0.140D+00-0.254D+00-0.798D-01 0.137D+01
 Coeff:     -0.197D-03 0.333D-02-0.450D-02-0.227D-01-0.322D-01-0.263D-01
 Coeff:      0.132D+00 0.569D-01-0.140D+00-0.254D+00-0.798D-01 0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.75D-07 MaxDP=1.09D-04 DE=-6.16D-09 OVMax= 6.21D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  1.01D+00  1.05D+00  1.06D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.34D+00
                    CP:  1.75D+00  2.28D+00
 E= -2747.58968549166     Delta-E=       -0.000000005123 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58968549166     IErMin=13 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 1.70D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.637D-04-0.398D-02 0.141D-01 0.544D-01 0.276D-01-0.194D+00
 Coeff-Com: -0.164D+00 0.186D+00 0.416D+00-0.434D+00-0.145D+01 0.253D+00
 Coeff-Com:  0.229D+01
 Coeff:      0.637D-04-0.398D-02 0.141D-01 0.544D-01 0.276D-01-0.194D+00
 Coeff:     -0.164D+00 0.186D+00 0.416D+00-0.434D+00-0.145D+01 0.253D+00
 Coeff:      0.229D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.29D-06 MaxDP=2.78D-04 DE=-5.12D-09 OVMax= 1.47D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.31D-06    CP:  1.01D+00  1.05D+00  1.06D+00  1.39D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00
 E= -2747.58968550083     Delta-E=       -0.000000009170 Rises=F Damp=F
 DIIS: error= 6.58D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58968550083     IErMin=14 ErrMin= 6.58D-07
 ErrMax= 6.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-10 BMatP= 1.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03-0.329D-02 0.570D-02 0.288D-01 0.262D-01-0.802D-02
 Coeff-Com: -0.147D+00 0.601D-02 0.185D+00 0.102D+00-0.261D+00-0.935D+00
 Coeff-Com:  0.495D+00 0.151D+01
 Coeff:      0.158D-03-0.329D-02 0.570D-02 0.288D-01 0.262D-01-0.802D-02
 Coeff:     -0.147D+00 0.601D-02 0.185D+00 0.102D+00-0.261D+00-0.935D+00
 Coeff:      0.495D+00 0.151D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=2.43D-04 DE=-9.17D-09 OVMax= 1.25D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.18D-07    CP:  1.01D+00  1.05D+00  1.06D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  2.21D+00
 E= -2747.58968550447     Delta-E=       -0.000000003633 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58968550447     IErMin=15 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 4.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-04 0.213D-03-0.219D-02-0.592D-02-0.175D-02 0.475D-01
 Coeff-Com: -0.413D-03-0.386D-01-0.568D-01 0.126D+00 0.278D+00-0.290D+00
 Coeff-Com: -0.410D+00 0.356D+00 0.997D+00
 Coeff:      0.189D-04 0.213D-03-0.219D-02-0.592D-02-0.175D-02 0.475D-01
 Coeff:     -0.413D-03-0.386D-01-0.568D-01 0.126D+00 0.278D+00-0.290D+00
 Coeff:     -0.410D+00 0.356D+00 0.997D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.46D-07 MaxDP=6.51D-05 DE=-3.63D-09 OVMax= 3.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.01D+00  1.05D+00  1.06D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  2.52D+00  1.33D+00
 E= -2747.58968550473     Delta-E=       -0.000000000265 Rises=F Damp=F
 DIIS: error= 6.74D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58968550473     IErMin=16 ErrMin= 6.74D-08
 ErrMax= 6.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 8.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-04 0.104D-02-0.274D-02-0.109D-01-0.872D-02 0.263D-01
 Coeff-Com:  0.409D-01-0.192D-01-0.824D-01 0.323D-01 0.213D+00 0.125D+00
 Coeff-Com: -0.343D+00-0.259D+00 0.503D+00 0.784D+00
 Coeff:     -0.348D-04 0.104D-02-0.274D-02-0.109D-01-0.872D-02 0.263D-01
 Coeff:      0.409D-01-0.192D-01-0.824D-01 0.323D-01 0.213D+00 0.125D+00
 Coeff:     -0.343D+00-0.259D+00 0.503D+00 0.784D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.09D-05 DE=-2.65D-10 OVMax= 1.03D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.01D+00  1.05D+00  1.06D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.96D+00  3.00D+00  3.00D+00  2.62D+00  1.46D+00
                    CP:  1.34D+00
 E= -2747.58968550480     Delta-E=       -0.000000000067 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58968550480     IErMin=17 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-12 BMatP= 3.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04 0.249D-03-0.356D-03-0.179D-02-0.234D-02-0.198D-02
 Coeff-Com:  0.110D-01 0.326D-02-0.121D-01-0.154D-01 0.435D-02 0.907D-01
 Coeff-Com: -0.136D-01-0.142D+00-0.650D-01 0.218D+00 0.927D+00
 Coeff:     -0.137D-04 0.249D-03-0.356D-03-0.179D-02-0.234D-02-0.198D-02
 Coeff:      0.110D-01 0.326D-02-0.121D-01-0.154D-01 0.435D-02 0.907D-01
 Coeff:     -0.136D-01-0.142D+00-0.650D-01 0.218D+00 0.927D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.19D-08 MaxDP=6.39D-06 DE=-6.73D-11 OVMax= 2.49D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.86D-08    CP:  1.01D+00  1.05D+00  1.06D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  2.65D+00  1.48D+00
                    CP:  1.41D+00  1.19D+00
 E= -2747.58968550484     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58968550484     IErMin=18 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 4.43D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-05-0.135D-03 0.484D-03 0.178D-02 0.967D-03-0.699D-02
 Coeff-Com: -0.468D-02 0.604D-02 0.136D-01-0.141D-01-0.473D-01 0.105D-01
 Coeff-Com:  0.733D-01-0.851D-03-0.146D+00-0.889D-01 0.385D+00 0.817D+00
 Coeff:      0.226D-05-0.135D-03 0.484D-03 0.178D-02 0.967D-03-0.699D-02
 Coeff:     -0.468D-02 0.604D-02 0.136D-01-0.141D-01-0.473D-01 0.105D-01
 Coeff:      0.733D-01-0.851D-03-0.146D+00-0.889D-01 0.385D+00 0.817D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=2.25D-06 DE=-4.18D-11 OVMax= 5.83D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.87D-09    CP:  1.01D+00  1.05D+00  1.06D+00  1.40D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  2.66D+00  1.48D+00
                    CP:  1.45D+00  1.30D+00  1.12D+00
 E= -2747.58968550491     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 7.70D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58968550491     IErMin=19 ErrMin= 7.70D-09
 ErrMax= 7.70D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05-0.699D-04 0.178D-03 0.704D-03 0.620D-03-0.161D-02
 Coeff-Com: -0.267D-02 0.102D-02 0.532D-02-0.160D-02-0.131D-01-0.992D-02
 Coeff-Com:  0.210D-01 0.197D-01-0.287D-01-0.518D-01-0.311D-01 0.210D+00
 Coeff-Com:  0.882D+00
 Coeff:      0.248D-05-0.699D-04 0.178D-03 0.704D-03 0.620D-03-0.161D-02
 Coeff:     -0.267D-02 0.102D-02 0.532D-02-0.160D-02-0.131D-01-0.992D-02
 Coeff:      0.210D-01 0.197D-01-0.287D-01-0.518D-01-0.311D-01 0.210D+00
 Coeff:      0.882D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.18D-09 MaxDP=9.83D-07 DE=-7.19D-11 OVMax= 1.80D-07

 Error on total polarization charges =  0.01493
 SCF Done:  E(UBHandHLYP) =  -2747.58968550     A.U. after   19 cycles
            NFock= 19  Conv=0.82D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169877571D+03 PE=-9.635282119112D+03 EE= 2.584463369080D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Wed Jul  7 23:39:42 2021, MaxMem=  4294967296 cpu:      3429.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14040160D+03


 **** Warning!!: The largest beta MO coefficient is  0.14356398D+03

 Leave Link  801 at Wed Jul  7 23:39:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Wed Jul  7 23:39:43 2021, MaxMem=  4294967296 cpu:        13.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Jul  7 23:39:43 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Jul  7 23:45:38 2021, MaxMem=  4294967296 cpu:      4585.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.94D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.09D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.84D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-03 3.95D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-05 7.21D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.70D-07 4.39D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.43D-09 3.59D-06.
     28 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.79D-11 2.97D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.45D-13 1.81D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.99D-15 4.90D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.02D-16 1.69D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.14 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  8 00:08:35 2021, MaxMem=  4294967296 cpu:     18163.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Thu Jul  8 00:08:57 2021, MaxMem=  4294967296 cpu:       267.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  8 00:08:57 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  8 00:13:11 2021, MaxMem=  4294967296 cpu:      3297.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.71141003D-01-8.19701362D-01-5.55708960D+00
 Polarizability= 1.82777611D+02-1.16984082D+00 1.46374043D+02
                 1.67724577D+00 4.00374133D+00 1.39262789D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000073638   -0.000015024    0.000055540
      2        6          -0.000048915   -0.000021730    0.000042899
      3        6          -0.000014396   -0.000004148   -0.000012424
      4        1          -0.000026120    0.000023679   -0.000005342
      5        1           0.000009840    0.000011424   -0.000004537
      6        1           0.000000998   -0.000001325    0.000022243
      7        7          -0.000040248    0.000061377    0.000019486
      8        1           0.000036031   -0.000047748   -0.000043952
      9        1          -0.000017811   -0.000004215    0.000003200
     10        1          -0.000030537    0.000021509    0.000043666
     11        8          -0.000006440   -0.000010522   -0.000020881
     12        1           0.000034306   -0.000063883   -0.000000810
     13        8          -0.000041663   -0.000004923   -0.000067642
     14       29           0.000021592   -0.000028625    0.000004554
     15       17          -0.000007264    0.000001098    0.000040836
     16        6          -0.000020486    0.000000381    0.000011642
     17        6           0.000054636   -0.000011062   -0.000040224
     18        6          -0.000003539    0.000031067    0.000010653
     19        1          -0.000015138    0.000021975    0.000014914
     20        1           0.000004315    0.000021722   -0.000006381
     21        1           0.000000528    0.000014772   -0.000004854
     22        7          -0.000042210    0.000034185   -0.000073004
     23        1           0.000004009   -0.000018659   -0.000000894
     24        1          -0.000003980   -0.000003418   -0.000017242
     25        1           0.000051356    0.000000918   -0.000000713
     26        8           0.000012067    0.000007707    0.000018979
     27        1           0.000009119   -0.000001243   -0.000008300
     28        8           0.000006312   -0.000015290    0.000018589
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000073638 RMS     0.000028241
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  8 00:13:11 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000118078 RMS     0.000023416
 Search for a local minimum.
 Step number  23 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23416D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.51D-06 DEPred=-1.25D-05 R= 4.40D-01
 Trust test= 4.40D-01 RLast= 1.36D-01 DXMaxT set to 3.15D-01
 ITU=  0  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00068   0.00106   0.00251   0.00285   0.00305
     Eigenvalues ---    0.00327   0.00376   0.00468   0.00922   0.01076
     Eigenvalues ---    0.01323   0.01407   0.01626   0.01708   0.02033
     Eigenvalues ---    0.02332   0.02715   0.02916   0.03195   0.03233
     Eigenvalues ---    0.03623   0.03986   0.04017   0.04316   0.04460
     Eigenvalues ---    0.04730   0.04778   0.04850   0.04964   0.05033
     Eigenvalues ---    0.05144   0.05402   0.05767   0.06409   0.06909
     Eigenvalues ---    0.07846   0.08103   0.08388   0.09020   0.09950
     Eigenvalues ---    0.11208   0.12843   0.13202   0.13467   0.13987
     Eigenvalues ---    0.15934   0.16222   0.16547   0.16658   0.17824
     Eigenvalues ---    0.19858   0.21229   0.23848   0.25246   0.29452
     Eigenvalues ---    0.30139   0.30713   0.31435   0.33145   0.33857
     Eigenvalues ---    0.34196   0.35899   0.35982   0.36094   0.36298
     Eigenvalues ---    0.36348   0.36971   0.37419   0.47005   0.47034
     Eigenvalues ---    0.47993   0.48155   0.50879   0.51540   0.55200
     Eigenvalues ---    0.56219   0.80806   0.82725
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21
 RFO step:  Lambda=-6.02327111D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  5.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.2202222172D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.13721   -0.07717   -0.06004
 Iteration  1 RMS(Cart)=  0.01780549 RMS(Int)=  0.00016565
 Iteration  2 RMS(Cart)=  0.00023674 RMS(Int)=  0.00008717
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00008717
 ITry= 1 IFail=0 DXMaxC= 9.42D-02 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86705   0.00003  -0.00004   0.00011   0.00027   2.86732
    R2        2.45946  -0.00002  -0.00001   0.00010   0.00009   2.45955
    R3        2.30509  -0.00006  -0.00010  -0.00015  -0.00014   2.30494
    R4        2.87726   0.00001  -0.00015  -0.00007  -0.00022   2.87705
    R5        2.77987   0.00000   0.00010   0.00011   0.00027   2.78014
    R6        2.05718  -0.00006  -0.00002  -0.00010  -0.00012   2.05707
    R7        2.05231  -0.00003  -0.00017   0.00014  -0.00003   2.05228
    R8        2.04884   0.00001   0.00002  -0.00002   0.00000   2.04885
    R9        2.05223   0.00001   0.00004   0.00006   0.00010   2.05233
   R10        1.91229   0.00000  -0.00001  -0.00008  -0.00009   1.91220
   R11        1.90810  -0.00001   0.00002  -0.00005  -0.00002   1.90808
   R12        3.86223   0.00005  -0.00119  -0.00116  -0.00250   3.85973
   R13        1.81354  -0.00003  -0.00004  -0.00001  -0.00004   1.81350
   R14        3.81591  -0.00004   0.00146   0.00245   0.00381   3.81972
   R15        4.60801   0.00001   0.00201  -0.00068   0.00133   4.60933
   R16        3.86687   0.00012   0.00065   0.00364   0.00437   3.87124
   R17        3.81357   0.00001  -0.00250  -0.00338  -0.00577   3.80780
   R18        2.85132   0.00001   0.00007  -0.00008  -0.00015   2.85117
   R19        2.45379   0.00002  -0.00003   0.00000  -0.00003   2.45375
   R20        2.31007  -0.00005   0.00007   0.00000   0.00002   2.31009
   R21        2.87579  -0.00001   0.00005   0.00009   0.00014   2.87593
   R22        4.04196   0.00000   0.00003   0.00029   0.00032   4.04227
   R23        2.78221   0.00007   0.00011   0.00039   0.00042   2.78262
   R24        2.05614   0.00002  -0.00010   0.00010   0.00000   2.05614
   R25        2.05268   0.00001   0.00000   0.00002   0.00002   2.05270
   R26        2.04938   0.00001   0.00001   0.00000   0.00001   2.04939
   R27        2.04730   0.00000  -0.00001  -0.00001  -0.00002   2.04728
   R28        1.91240  -0.00001  -0.00008  -0.00012  -0.00019   1.91220
   R29        1.90691  -0.00001  -0.00008  -0.00007  -0.00015   1.90677
   R30        1.82136   0.00000   0.00000  -0.00001   0.00000   1.82136
    A1        2.09726   0.00000   0.00015  -0.00004   0.00008   2.09734
    A2        2.11439   0.00001  -0.00031  -0.00014  -0.00041   2.11399
    A3        2.07074  -0.00002   0.00013   0.00020   0.00031   2.07105
    A4        1.99858   0.00002   0.00101  -0.00018   0.00081   1.99940
    A5        1.86908  -0.00003  -0.00006  -0.00013  -0.00018   1.86890
    A6        1.82528   0.00002  -0.00067   0.00031  -0.00037   1.82491
    A7        1.97696   0.00004   0.00071  -0.00022   0.00048   1.97744
    A8        1.91224  -0.00003  -0.00027   0.00025   0.00000   1.91224
    A9        1.87170  -0.00002  -0.00093   0.00002  -0.00092   1.87078
   A10        1.94619   0.00004   0.00061  -0.00016   0.00045   1.94664
   A11        1.90035  -0.00002  -0.00011   0.00023   0.00011   1.90046
   A12        1.95258  -0.00003  -0.00026  -0.00031  -0.00056   1.95202
   A13        1.89789   0.00000  -0.00011   0.00003  -0.00008   1.89781
   A14        1.90136  -0.00001   0.00002   0.00009   0.00010   1.90147
   A15        1.86291   0.00002  -0.00017   0.00014  -0.00003   1.86288
   A16        1.92091  -0.00002   0.00081  -0.00083   0.00008   1.92099
   A17        1.91407  -0.00001  -0.00045  -0.00003  -0.00040   1.91367
   A18        1.91772   0.00001  -0.00109   0.00061  -0.00082   1.91690
   A19        1.85629   0.00001   0.00020   0.00005   0.00021   1.85650
   A20        1.91509   0.00002   0.00200   0.00069   0.00279   1.91788
   A21        1.93896   0.00000  -0.00135  -0.00053  -0.00181   1.93715
   A22        1.98489   0.00000   0.00002  -0.00024  -0.00023   1.98466
   A23        2.00004   0.00003  -0.00094  -0.00017  -0.00142   1.99862
   A24        1.40780  -0.00002  -0.00001  -0.00020   0.00001   1.40781
   A25        1.71532  -0.00002  -0.00537  -0.00364  -0.00893   1.70638
   A26        1.75786   0.00003   0.00064   0.00050   0.00092   1.75878
   A27        2.78561   0.00004   0.00741   0.00647   0.01379   2.79940
   A28        1.73705  -0.00001   0.00061   0.00252   0.00310   1.74015
   A29        2.80785  -0.00002  -0.00239  -0.00764  -0.01005   2.79780
   A30        1.59018   0.00002  -0.00009  -0.00107  -0.00050   1.58968
   A31        1.73026   0.00002   0.00203   0.00524   0.00730   1.73756
   A32        1.77129  -0.00002  -0.00242  -0.00345  -0.00583   1.76547
   A33        1.41576  -0.00003   0.00087   0.00035   0.00088   1.41664
   A34        2.00865   0.00003  -0.00019   0.00003  -0.00008   2.00857
   A35        2.13537  -0.00001   0.00040   0.00016   0.00038   2.13575
   A36        2.13864  -0.00003  -0.00020  -0.00018  -0.00029   2.13835
   A37        1.98121  -0.00001  -0.00039  -0.00077  -0.00113   1.98008
   A38        2.48027  -0.00001  -0.00040  -0.00084  -0.00122   2.47905
   A39        1.87513  -0.00001   0.00048   0.00055   0.00088   1.87601
   A40        1.82834   0.00000   0.00000  -0.00010  -0.00005   1.82828
   A41        1.98350  -0.00001  -0.00058  -0.00013  -0.00061   1.98289
   A42        1.90607   0.00001   0.00010   0.00024   0.00032   1.90639
   A43        1.69564   0.00000  -0.00016  -0.00007  -0.00011   1.69553
   A44        1.64451   0.00001  -0.00018   0.00042   0.00020   1.64472
   A45        1.88084   0.00002   0.00048   0.00026   0.00073   1.88157
   A46        1.93871  -0.00002  -0.00032  -0.00020  -0.00052   1.93819
   A47        1.92853   0.00000   0.00013   0.00002   0.00015   1.92867
   A48        1.89916   0.00002   0.00007   0.00007   0.00014   1.89930
   A49        1.89694   0.00001   0.00007  -0.00005   0.00003   1.89696
   A50        1.89468  -0.00001   0.00007   0.00002   0.00009   1.89477
   A51        1.94991  -0.00002   0.00070  -0.00042   0.00019   1.95010
   A52        1.82313   0.00001   0.00034   0.00135   0.00175   1.82487
   A53        1.98918   0.00003  -0.00103   0.00014  -0.00090   1.98828
   A54        1.92358  -0.00002  -0.00028  -0.00012  -0.00038   1.92320
   A55        1.91819  -0.00001   0.00016  -0.00069  -0.00049   1.91770
   A56        1.85472  -0.00001   0.00010  -0.00016  -0.00008   1.85464
   A57        1.93666   0.00000   0.00009   0.00008   0.00017   1.93684
   A58        2.00375   0.00006   0.00074   0.00139   0.00219   2.00594
    D1       -0.68391   0.00005   0.00401   0.00248   0.00649  -0.67742
    D2       -2.89130   0.00001   0.00241   0.00300   0.00542  -2.88588
    D3        1.40917   0.00003   0.00380   0.00289   0.00670   1.41587
    D4        2.50105   0.00005   0.00497   0.00202   0.00698   2.50802
    D5        0.29366   0.00001   0.00337   0.00255   0.00590   0.29956
    D6       -1.68906   0.00004   0.00476   0.00244   0.00718  -1.68188
    D7        0.06216   0.00003   0.00072   0.00159   0.00230   0.06446
    D8       -3.12172   0.00003  -0.00023   0.00203   0.00181  -3.11992
    D9        0.03563  -0.00001   0.00046  -0.00324  -0.00273   0.03290
   D10       -3.06324  -0.00001   0.00141  -0.00369  -0.00225  -3.06549
   D11       -1.00524   0.00001  -0.00079   0.00101   0.00021  -1.00503
   D12       -3.09936   0.00000  -0.00095   0.00092  -0.00004  -3.09940
   D13        1.12907   0.00001  -0.00051   0.00078   0.00026   1.12933
   D14        1.14515   0.00001   0.00051   0.00050   0.00102   1.14617
   D15       -0.94898   0.00000   0.00034   0.00042   0.00077  -0.94821
   D16       -3.00373   0.00001   0.00078   0.00028   0.00107  -3.00266
   D17       -3.04914  -0.00001  -0.00040   0.00056   0.00016  -3.04898
   D18        1.13992  -0.00002  -0.00056   0.00047  -0.00009   1.13983
   D19       -0.91483  -0.00001  -0.00012   0.00034   0.00022  -0.91462
   D20        1.65402   0.00001  -0.00303  -0.00020  -0.00326   1.65076
   D21       -2.59282   0.00000  -0.00257  -0.00064  -0.00320  -2.59602
   D22       -0.45676   0.00000  -0.00533  -0.00092  -0.00625  -0.46301
   D23       -0.56616  -0.00002  -0.00479   0.00029  -0.00452  -0.57068
   D24        1.47019  -0.00002  -0.00433  -0.00015  -0.00446   1.46573
   D25       -2.67693  -0.00003  -0.00709  -0.00043  -0.00751  -2.68445
   D26       -2.67810   0.00001  -0.00425   0.00010  -0.00418  -2.68228
   D27       -0.64175   0.00001  -0.00380  -0.00034  -0.00412  -0.64587
   D28        1.49431   0.00000  -0.00656  -0.00063  -0.00717   1.48714
   D29        0.39344   0.00000   0.00453  -0.00047   0.00408   0.39753
   D30       -1.32342   0.00001   0.00316  -0.00354  -0.00038  -1.32380
   D31       -3.08625  -0.00001   0.00212  -0.00825  -0.00611  -3.09236
   D32        1.56800  -0.00003  -0.00332  -0.01284  -0.01627   1.55173
   D33       -1.72084   0.00001   0.00294  -0.00027   0.00273  -1.71811
   D34        2.84549   0.00002   0.00157  -0.00334  -0.00173   2.84376
   D35        1.08266   0.00000   0.00053  -0.00805  -0.00747   1.07519
   D36       -0.54627  -0.00002  -0.00491  -0.01264  -0.01763  -0.56390
   D37        2.51468  -0.00001   0.00225  -0.00044   0.00183   2.51652
   D38        0.79782   0.00000   0.00088  -0.00351  -0.00263   0.79520
   D39       -0.96501  -0.00002  -0.00016  -0.00822  -0.00836  -0.97337
   D40       -2.59394  -0.00004  -0.00560  -0.01281  -0.01852  -2.61246
   D41       -0.24593   0.00000  -0.00293   0.00205  -0.00095  -0.24688
   D42        1.44556  -0.00002  -0.00851  -0.00206  -0.01055   1.43501
   D43       -1.91789  -0.00004  -0.00463   0.00207  -0.00249  -1.92038
   D44       -3.06013  -0.00004  -0.01095  -0.00562  -0.01639  -3.07652
   D45       -2.54156  -0.00005  -0.01547  -0.01282  -0.02823  -2.56979
   D46        1.66242  -0.00003  -0.01570  -0.01327  -0.02893   1.63349
   D47       -0.35424  -0.00004  -0.01551  -0.01398  -0.02946  -0.38370
   D48       -0.92902  -0.00002  -0.01430  -0.01434  -0.02867  -0.95770
   D49       -3.00823   0.00000  -0.01453  -0.01480  -0.02937  -3.03760
   D50        1.25829  -0.00001  -0.01434  -0.01551  -0.02990   1.22839
   D51        1.99096  -0.00003  -0.01049  -0.01031  -0.02077   1.97019
   D52       -0.08825  -0.00001  -0.01072  -0.01076  -0.02147  -0.10971
   D53       -2.10490  -0.00003  -0.01053  -0.01147  -0.02200  -2.12690
   D54        0.24017  -0.00001  -0.00784  -0.00615  -0.01400   0.22617
   D55       -1.83904   0.00001  -0.00807  -0.00661  -0.01470  -1.85374
   D56        2.42749   0.00000  -0.00788  -0.00732  -0.01523   2.41226
   D57        1.56109   0.00003   0.01020   0.00817   0.01856   1.57965
   D58        2.70549  -0.00001   0.00309  -0.00334  -0.00027   2.70522
   D59       -1.83318  -0.00001   0.00357  -0.00118   0.00247  -1.83071
   D60       -0.12976   0.00001   0.00618   0.00472   0.01089  -0.11887
   D61       -0.75580   0.00000  -0.00410  -0.00259  -0.00669  -0.76249
   D62       -0.72944   0.00000  -0.00345  -0.00259  -0.00607  -0.73551
   D63       -2.96405   0.00002  -0.00344  -0.00229  -0.00577  -2.96981
   D64        1.32213   0.00000  -0.00419  -0.00278  -0.00695   1.31518
   D65        2.41989  -0.00001  -0.00407  -0.00288  -0.00699   2.41290
   D66        2.44625  -0.00001  -0.00341  -0.00288  -0.00637   2.43988
   D67        0.21164   0.00001  -0.00341  -0.00258  -0.00607   0.20557
   D68       -1.78537  -0.00001  -0.00415  -0.00307  -0.00725  -1.79262
   D69       -3.09519  -0.00002  -0.00005  -0.00067  -0.00074  -3.09593
   D70        0.01224   0.00000  -0.00007  -0.00038  -0.00042   0.01181
   D71       -0.01403  -0.00002  -0.00316  -0.00236  -0.00550  -0.01954
   D72       -3.11900  -0.00003  -0.00313  -0.00268  -0.00583  -3.12483
   D73       -1.08129   0.00000  -0.00098   0.00001  -0.00091  -1.08220
   D74        1.02546   0.00000  -0.00101  -0.00017  -0.00113   1.02434
   D75        1.06861  -0.00002  -0.00111   0.00003  -0.00113   1.06748
   D76       -3.10782  -0.00002  -0.00114  -0.00015  -0.00134  -3.10916
   D77       -3.11410   0.00001  -0.00081   0.00045  -0.00037  -3.11447
   D78       -1.00735   0.00000  -0.00084   0.00027  -0.00058  -1.00793
   D79       -0.29239   0.00000   0.00819   0.00642   0.01457  -0.27782
   D80        1.72629  -0.00001   0.00886   0.00776   0.01660   1.74289
   D81       -2.51845  -0.00003   0.00890   0.00709   0.01599  -2.50246
   D82       -2.49929   0.00003   0.00874   0.00709   0.01580  -2.48349
   D83       -0.48061   0.00002   0.00940   0.00843   0.01783  -0.46278
   D84        1.55783   0.00000   0.00945   0.00777   0.01722   1.57505
   D85       -2.92472   0.00002   0.00847   0.00715   0.01556  -2.90915
   D86       -0.90604   0.00001   0.00913   0.00848   0.01760  -0.88844
   D87        1.13241  -0.00001   0.00918   0.00782   0.01699   1.14939
   D88        1.66925   0.00001   0.00864   0.00669   0.01527   1.68451
   D89       -2.59526   0.00000   0.00930   0.00802   0.01730  -2.57796
   D90       -0.55682  -0.00002   0.00935   0.00736   0.01669  -0.54013
         Item               Value     Threshold  Converged?
 Maximum Force            0.000118     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.094160     0.001800     NO 
 RMS     Displacement     0.017819     0.001200     NO 
 Predicted change in Energy=-1.184299D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  8 00:13:18 2021, MaxMem=  4294967296 cpu:        86.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.477885   -0.623351    0.913140
      2          6           0       -2.853944   -0.057387   -0.443517
      3          6           0       -4.050421   -0.731481   -1.100745
      4          1           0       -3.888437   -1.798138   -1.225030
      5          1           0       -4.211005   -0.287557   -2.076777
      6          1           0       -4.963327   -0.577251   -0.533016
      7          7           0       -1.640630   -0.086002   -1.275046
      8          1           0       -3.086043    0.988201   -0.249041
      9          1           0       -1.619441   -0.932393   -1.829215
     10          1           0       -1.659615    0.682423   -1.929782
     11          8           0       -3.405888   -0.981671    1.752438
     12          1           0       -4.295452   -0.902137    1.401294
     13          8           0       -1.311345   -0.710289    1.258609
     14         29           0        0.017012    0.007209   -0.085396
     15         17           0       -0.096539    2.383558    0.452701
     16          6           0        2.605336   -0.783733    0.468041
     17          6           0        2.719345   -0.630400   -1.028586
     18          6           0        4.005868    0.051506   -1.471269
     19          1           0        4.066158    1.062845   -1.079505
     20          1           0        4.031734    0.093826   -2.554625
     21          1           0        4.868691   -0.506043   -1.127215
     22          7           0        1.500120    0.048903   -1.497944
     23          1           0        2.702392   -1.647978   -1.413452
     24          1           0        1.683392    1.033087   -1.645328
     25          1           0        1.222745   -0.324092   -2.393518
     26          8           0        3.686848   -1.184836    1.064257
     27          1           0        3.536895   -1.301338    2.009185
     28          8           0        1.560399   -0.580540    1.069042
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517318   0.000000
     3  C    2.557400   1.522467   0.000000
     4  H    2.818076   2.170519   1.086022   0.000000
     5  H    3.472185   2.135914   1.084202   1.763909   0.000000
     6  H    2.875920   2.174343   1.086048   1.767721   1.741583
     7  N    2.403726   1.471186   2.500823   2.826048   2.700041
     8  H    2.077889   1.088552   2.147727   3.059425   2.496742
     9  H    2.890147   2.051778   2.545722   2.502578   2.682033
    10  H    3.233700   2.045170   2.898685   3.408446   2.733506
    11  O    1.301539   2.445642   2.935757   3.124867   3.974028
    12  H    1.902515   2.488951   2.519794   2.804650   3.532962
    13  O    1.219723   2.388122   3.615181   3.740760   4.439767
    14  Cu   2.760289   2.893927   4.256830   4.450908   4.682799
    15  Cl   3.863200   3.790079   5.267812   5.888960   5.519234
    16  C    5.105191   5.582316   6.838342   6.787091   7.292790
    17  C    5.548113   5.633134   6.770905   6.713047   7.017549
    18  C    6.941174   6.937230   8.102725   8.111836   8.246127
    19  H    7.045452   7.038978   8.312575   8.454702   8.445683
    20  H    7.410457   7.203624   8.253249   8.250846   8.265381
    21  H    7.625549   7.765811   8.921999   8.852478   9.131827
    22  N    4.699977   4.481181   5.619188   5.702859   5.750235
    23  H    5.770456   5.860343   6.821894   6.595232   7.077132
    24  H    5.158079   4.818807   6.023859   6.264006   6.055919
    25  H    4.971740   4.526922   5.444585   5.446316   5.443096
    26  O    6.192095   6.806357   8.047242   7.937376   8.546771
    27  H    6.151306   6.957441   8.219718   8.114340   8.817754
    28  O    4.041519   4.695524   6.017646   6.036152   6.579599
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439804   0.000000
     8  H    2.460789   2.072635   0.000000
     9  H    3.603864   1.011895   2.887310   0.000000
    10  H    3.801611   1.009711   2.225553   1.618443   0.000000
    11  O    2.795080   3.617184   2.826414   4.002757   4.401979
    12  H    2.071995   3.857065   2.785616   4.195014   4.533710
    13  O    4.069963   2.630127   2.882261   3.111095   3.496680
    14  Cu   5.034455   2.042482   3.258538   2.569384   2.582392
    15  Cl   5.781320   3.386451   3.372921   4.303709   3.318628
    16  C    7.637370   4.642565   6.003811   4.811260   5.107737
    17  C    7.698823   4.400738   6.077013   4.422361   4.659501
    18  C    9.040029   5.651580   7.257165   5.721913   5.718915
    19  H    9.193485   5.824561   7.200640   6.071991   5.801049
    20  H    9.243829   5.817678   7.535142   5.789225   5.755721
    21  H    9.850214   6.524534   8.141360   6.539911   6.683961
    22  N    6.565006   3.151538   4.845093   3.286996   3.251424
    23  H    7.790050   4.617442   6.466164   4.400359   4.972371
    24  H    6.928875   3.526839   4.969823   3.847809   3.373362
    25  H    6.464754   3.083274   4.988641   2.960825   3.088061
    26  O    8.817368   5.921301   7.233180   6.049183   6.405903
    27  H    8.901734   6.250599   7.362396   6.438730   6.815753
    28  O    6.717560   3.998238   5.078160   4.316837   4.577828
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959662   0.000000
    13  O    2.169015   2.993670   0.000000
    14  Cu   4.008960   4.651290   2.021308   0.000000
    15  Cl   4.895495   5.415393   3.420107   2.439155   0.000000
    16  C    6.150095   6.964614   3.996346   2.762481   4.163184
    17  C    6.736169   7.428697   4.635095   2.932364   4.382620
    18  C    8.148244   8.835891   6.025390   4.222983   5.096065
    19  H    8.248116   8.940472   6.126036   4.300954   4.628173
    20  H    8.661738   9.272716   6.613308   4.714084   5.597278
    21  H    8.774240   9.514818   6.627723   4.988748   5.958141
    22  N    5.974612   6.549711   4.009899   2.048570   3.435833
    23  H    6.912157   7.579505   4.912154   3.422666   5.250698
    24  H    6.442425   6.983808   4.521135   2.502526   3.064907
    25  H    6.248648   6.721996   4.461926   2.625067   4.144013
    26  O    7.128940   7.994413   5.024431   4.026211   5.236551
    27  H    6.954879   7.866038   4.941471   4.299900   5.403975
    28  O    5.029110   5.874079   2.880917   2.014999   3.451261
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508775   0.000000
    18  C    2.533780   1.521876   0.000000
    19  H    2.817579   2.164157   1.086242   0.000000
    20  H    3.455609   2.139079   1.084490   1.765265   0.000000
    21  H    2.782936   2.155198   1.083372   1.762880   1.760067
    22  N    2.404139   1.472501   2.505892   2.790648   2.743658
    23  H    2.072766   1.088060   2.142577   3.052858   2.470487
    24  H    2.935498   2.054449   2.527389   2.449207   2.687702
    25  H    3.211129   2.048579   2.955908   3.425671   2.844474
    26  O    1.298471   2.371382   2.838874   3.129163   3.853599
    27  H    1.873724   3.216613   3.763467   3.925492   4.797886
    28  O    1.222449   2.397016   3.582316   3.687248   4.437705
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.434046   0.000000
    23  H    2.465522   2.081346   0.000000
    24  H    3.575401   1.011893   2.877540   0.000000
    25  H    3.863878   1.009017   2.214172   1.616762   0.000000
    26  O    2.580709   3.587306   2.706048   4.034213   4.332308
    27  H    3.499026   4.274524   3.539915   4.715981   5.068934
    28  O    3.971636   2.643719   2.933658   3.160178   3.488423
                   26         27         28
    26  O    0.000000
    27  H    0.963820   0.000000
    28  O    2.210652   2.304334   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.08D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.544773    0.933417    0.018824
      2          6           0        2.817000   -0.509586   -0.363129
      3          6           0        3.966459   -0.698590   -1.343399
      4          1           0        3.802594   -0.142674   -2.261848
      5          1           0        4.052406   -1.752120   -1.584608
      6          1           0        4.917446   -0.397517   -0.913887
      7          7           0        1.546325   -1.077458   -0.839885
      8          1           0        3.056058   -1.001370    0.578118
      9          1           0        1.490035   -1.004863   -1.847602
     10          1           0        1.512494   -2.063074   -0.623248
     11          8           0        3.533931    1.759003    0.203154
     12          1           0        4.394908    1.376773    0.019929
     13          8           0        1.407199    1.332813    0.203574
     14         29           0       -0.020426   -0.085867    0.016718
     15         17           0        0.117088   -1.101518    2.230091
     16          6           0       -2.556267    0.992448   -0.178347
     17          6           0       -2.780403   -0.281951   -0.954279
     18          6           0       -4.100161   -0.965772   -0.627576
     19          1           0       -4.138055   -1.261989    0.416809
     20          1           0       -4.205460   -1.850285   -1.246177
     21          1           0       -4.931952   -0.301970   -0.830523
     22          7           0       -1.603109   -1.140995   -0.743848
     23          1           0       -2.785185    0.026206   -1.997778
     24          1           0       -1.802914   -1.841428   -0.041424
     25          1           0       -1.389615   -1.644203   -1.591974
     26          8           0       -3.588709    1.775591   -0.096016
     27          1           0       -3.369310    2.587269    0.375144
     28          8           0       -1.471484    1.282163    0.305070
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9030369      0.2971436      0.2874263
 Leave Link  202 at Thu Jul  8 00:13:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.2028846083 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    297.992 Ang**2
 GePol: Cavity volume                                =    306.246 Ang**3
 Leave Link  301 at Thu Jul  8 00:13:18 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.40D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   380   380   380   380   380 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  8 00:13:21 2021, MaxMem=  4294967296 cpu:        30.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  8 00:13:21 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.007503    0.000184   -0.000299 Ang=   0.86 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05089172106    
 Leave Link  401 at Thu Jul  8 00:13:49 2021, MaxMem=  4294967296 cpu:       354.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    162.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.71D-15 for   2171   1122.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.66D-15 for    493.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.47D-13 for   1757   1749.
 E= -2747.58890884682    
 DIIS: error= 8.21D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58890884682     IErMin= 1 ErrMin= 8.21D-04
 ErrMax= 8.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.21D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=8.59D-04 MaxDP=9.83D-02              OVMax= 4.59D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.46D-04    CP:  1.01D+00
 E= -2747.58965004629     Delta-E=       -0.000741199466 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58965004629     IErMin= 2 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 2.45D-03
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
 Coeff-Com: -0.104D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.104D+00 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=1.04D-02 DE=-7.41D-04 OVMax= 1.30D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.52D-05    CP:  1.01D+00  1.09D+00
 E= -2747.58967940022     Delta-E=       -0.000029353931 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58967940022     IErMin= 3 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.450D-01 0.354D+00 0.691D+00
 Coeff:     -0.450D-01 0.354D+00 0.691D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.28D-05 MaxDP=6.81D-03 DE=-2.94D-05 OVMax= 3.95D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  1.01D+00  1.09D+00  1.01D+00
 E= -2747.58968243303     Delta-E=       -0.000003032814 Rises=F Damp=F
 DIIS: error= 2.09D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58968243303     IErMin= 4 ErrMin= 2.09D-05
 ErrMax= 2.09D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-06 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.781D-03-0.675D-01 0.314D+00 0.753D+00
 Coeff:      0.781D-03-0.675D-01 0.314D+00 0.753D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=2.94D-03 DE=-3.03D-06 OVMax= 4.62D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.33D-05    CP:  1.01D+00  1.09D+00  1.12D+00  7.86D-01
 E= -2747.58968371284     Delta-E=       -0.000001279805 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58968371284     IErMin= 5 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 3.65D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-02-0.507D-01 0.116D+00 0.363D+00 0.569D+00
 Coeff:      0.259D-02-0.507D-01 0.116D+00 0.363D+00 0.569D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.17D-05 MaxDP=1.86D-03 DE=-1.28D-06 OVMax= 2.77D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.51D-06    CP:  1.01D+00  1.09D+00  1.13D+00  9.24D-01  8.69D-01
 E= -2747.58968410422     Delta-E=       -0.000000391381 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58968410422     IErMin= 6 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 6.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03 0.167D-01-0.105D+00-0.222D+00 0.122D+00 0.119D+01
 Coeff:      0.173D-03 0.167D-01-0.105D+00-0.222D+00 0.122D+00 0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=1.25D-03 DE=-3.91D-07 OVMax= 6.23D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.35D-06    CP:  1.01D+00  1.08D+00  1.15D+00  9.95D-01  1.46D+00
                    CP:  1.83D+00
 E= -2747.58968481561     Delta-E=       -0.000000711393 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58968481561     IErMin= 7 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-07 BMatP= 3.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.163D-02 0.337D-01-0.799D-01-0.235D+00-0.331D+00 0.870D-01
 Coeff-Com:  0.153D+01
 Coeff:     -0.163D-02 0.337D-01-0.799D-01-0.235D+00-0.331D+00 0.870D-01
 Coeff:      0.153D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.91D-03 DE=-7.11D-07 OVMax= 9.56D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.81D-06    CP:  1.01D+00  1.08D+00  1.16D+00  1.15D+00  2.10D+00
                    CP:  3.00D+00  2.20D+00
 E= -2747.58968572174     Delta-E=       -0.000000906130 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58968572174     IErMin= 8 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 2.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-02 0.779D-02 0.618D-01 0.833D-01-0.388D+00-0.141D+01
 Coeff-Com:  0.120D+01 0.144D+01
 Coeff:     -0.158D-02 0.779D-02 0.618D-01 0.833D-01-0.388D+00-0.141D+01
 Coeff:      0.120D+01 0.144D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=3.24D-03 DE=-9.06D-07 OVMax= 1.62D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.01D+00  1.08D+00  1.18D+00  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58968681912     Delta-E=       -0.000001097373 Rises=F Damp=F
 DIIS: error= 8.04D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58968681912     IErMin= 9 ErrMin= 8.04D-06
 ErrMax= 8.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 1.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.824D-03-0.290D-01 0.101D+00 0.256D+00 0.156D+00-0.753D+00
 Coeff-Com: -0.905D+00 0.666D+00 0.151D+01
 Coeff:      0.824D-03-0.290D-01 0.101D+00 0.256D+00 0.156D+00-0.753D+00
 Coeff:     -0.905D+00 0.666D+00 0.151D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.17D-05 MaxDP=3.67D-03 DE=-1.10D-06 OVMax= 1.87D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.31D-05    CP:  1.01D+00  1.07D+00  1.20D+00  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58968740164     Delta-E=       -0.000000582525 Rises=F Damp=F
 DIIS: error= 1.91D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58968740164     IErMin=10 ErrMin= 1.91D-06
 ErrMax= 1.91D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 6.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-03-0.139D-01 0.310D-01 0.937D-01 0.141D+00-0.542D-01
 Coeff-Com: -0.612D+00 0.164D-01 0.634D+00 0.764D+00
 Coeff:      0.649D-03-0.139D-01 0.310D-01 0.937D-01 0.141D+00-0.542D-01
 Coeff:     -0.612D+00 0.164D-01 0.634D+00 0.764D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.26D-06 MaxDP=7.04D-04 DE=-5.83D-07 OVMax= 3.82D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.27D-06    CP:  1.01D+00  1.07D+00  1.21D+00  1.65D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.22D+00
 E= -2747.58968743467     Delta-E=       -0.000000033032 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58968743467     IErMin=11 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 1.27D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-04 0.266D-02-0.131D-01-0.299D-01 0.182D-02 0.127D+00
 Coeff-Com:  0.563D-01-0.130D+00-0.164D+00 0.169D+00 0.980D+00
 Coeff:     -0.203D-04 0.266D-02-0.131D-01-0.299D-01 0.182D-02 0.127D+00
 Coeff:      0.563D-01-0.130D+00-0.164D+00 0.169D+00 0.980D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.62D-06 MaxDP=1.52D-04 DE=-3.30D-08 OVMax= 1.03D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.28D-07    CP:  1.01D+00  1.07D+00  1.21D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.28D+00
                    CP:  1.22D+00
 E= -2747.58968744168     Delta-E=       -0.000000007010 Rises=F Damp=F
 DIIS: error= 1.36D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58968744168     IErMin=12 ErrMin= 1.36D-06
 ErrMax= 1.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 3.32D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-03 0.350D-02-0.928D-02-0.258D-01-0.256D-01 0.312D-01
 Coeff-Com:  0.146D+00-0.359D-01-0.165D+00-0.121D+00 0.215D+00 0.988D+00
 Coeff:     -0.141D-03 0.350D-02-0.928D-02-0.258D-01-0.256D-01 0.312D-01
 Coeff:      0.146D+00-0.359D-01-0.165D+00-0.121D+00 0.215D+00 0.988D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.85D-07 MaxDP=9.05D-05 DE=-7.01D-09 OVMax= 5.01D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.85D-07    CP:  1.01D+00  1.07D+00  1.21D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.27D+00  1.75D+00
 E= -2747.58968744585     Delta-E=       -0.000000004162 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58968744585     IErMin=13 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-09 BMatP= 2.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.533D-04-0.418D-02 0.189D-01 0.455D-01 0.471D-02-0.177D+00
 Coeff-Com: -0.103D+00 0.178D+00 0.251D+00-0.197D+00-0.135D+01-0.210D+00
 Coeff-Com:  0.255D+01
 Coeff:      0.533D-04-0.418D-02 0.189D-01 0.455D-01 0.471D-02-0.177D+00
 Coeff:     -0.103D+00 0.178D+00 0.251D+00-0.197D+00-0.135D+01-0.210D+00
 Coeff:      0.255D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.14D-06 MaxDP=2.51D-04 DE=-4.16D-09 OVMax= 1.65D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.23D-07    CP:  1.01D+00  1.07D+00  1.21D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.36D+00  3.00D+00  3.00D+00
 E= -2747.58968745500     Delta-E=       -0.000000009151 Rises=F Damp=F
 DIIS: error= 6.98D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58968745500     IErMin=14 ErrMin= 6.98D-07
 ErrMax= 6.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-10 BMatP= 1.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03-0.359D-02 0.116D-01 0.318D-01 0.138D-01-0.668D-01
 Coeff-Com: -0.141D+00 0.911D-01 0.185D+00 0.186D-01-0.607D+00-0.756D+00
 Coeff-Com:  0.884D+00 0.134D+01
 Coeff:      0.106D-03-0.359D-02 0.116D-01 0.318D-01 0.138D-01-0.668D-01
 Coeff:     -0.141D+00 0.911D-01 0.185D+00 0.186D-01-0.607D+00-0.756D+00
 Coeff:      0.884D+00 0.134D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=2.12D-04 DE=-9.15D-09 OVMax= 1.42D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.01D-07    CP:  1.01D+00  1.07D+00  1.22D+00  1.66D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  2.70D+00
 E= -2747.58968745897     Delta-E=       -0.000000003968 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58968745897     IErMin=15 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 6.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-04-0.376D-03-0.881D-03 0.448D-03 0.506D-02 0.329D-01
 Coeff-Com: -0.431D-01-0.135D-01 0.646D-02 0.843D-01 0.163D+00-0.352D+00
 Coeff-Com: -0.445D+00 0.763D+00 0.800D+00
 Coeff:      0.373D-04-0.376D-03-0.881D-03 0.448D-03 0.506D-02 0.329D-01
 Coeff:     -0.431D-01-0.135D-01 0.646D-02 0.843D-01 0.163D+00-0.352D+00
 Coeff:     -0.445D+00 0.763D+00 0.800D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.27D-07 MaxDP=8.40D-05 DE=-3.97D-09 OVMax= 5.87D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.18D-07    CP:  1.01D+00  1.07D+00  1.22D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.58968745939     Delta-E=       -0.000000000422 Rises=F Damp=F
 DIIS: error= 7.17D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58968745939     IErMin=16 ErrMin= 7.17D-08
 ErrMax= 7.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 2.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-04 0.693D-03-0.293D-02-0.694D-02-0.104D-02 0.260D-01
 Coeff-Com:  0.165D-01-0.246D-01-0.390D-01 0.230D-01 0.189D+00 0.547D-01
 Coeff-Com: -0.340D+00-0.557D-01 0.250D+00 0.911D+00
 Coeff:     -0.122D-04 0.693D-03-0.293D-02-0.694D-02-0.104D-02 0.260D-01
 Coeff:      0.165D-01-0.246D-01-0.390D-01 0.230D-01 0.189D+00 0.547D-01
 Coeff:     -0.340D+00-0.557D-01 0.250D+00 0.911D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.26D-07 MaxDP=2.82D-05 DE=-4.22D-10 OVMax= 1.51D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.63D-08    CP:  1.01D+00  1.07D+00  1.22D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.43D+00
 E= -2747.58968745958     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 2.01D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58968745958     IErMin=17 ErrMin= 2.01D-08
 ErrMax= 2.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-12 BMatP= 2.39D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.641D-05 0.178D-03-0.504D-03-0.137D-02-0.107D-02 0.183D-02
 Coeff-Com:  0.748D-02-0.270D-02-0.860D-02-0.469D-02 0.198D-01 0.538D-01
 Coeff-Com: -0.180D-01-0.106D+00-0.436D-01 0.194D+00 0.909D+00
 Coeff:     -0.641D-05 0.178D-03-0.504D-03-0.137D-02-0.107D-02 0.183D-02
 Coeff:      0.748D-02-0.270D-02-0.860D-02-0.469D-02 0.198D-01 0.538D-01
 Coeff:     -0.180D-01-0.106D+00-0.436D-01 0.194D+00 0.909D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.96D-08 MaxDP=6.65D-06 DE=-1.96D-10 OVMax= 2.20D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.55D-08    CP:  1.01D+00  1.07D+00  1.22D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.52D+00  1.26D+00
 E= -2747.58968745944     Delta-E=        0.000000000145 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58968745958     IErMin=18 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-13 BMatP= 3.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-06-0.800D-04 0.418D-03 0.979D-03-0.399D-03-0.440D-02
 Coeff-Com: -0.106D-02 0.456D-02 0.469D-02-0.635D-02-0.322D-01 0.737D-02
 Coeff-Com:  0.653D-01-0.252D-01-0.687D-01-0.133D+00 0.301D+00 0.888D+00
 Coeff:      0.192D-06-0.800D-04 0.418D-03 0.979D-03-0.399D-03-0.440D-02
 Coeff:     -0.106D-02 0.456D-02 0.469D-02-0.635D-02-0.322D-01 0.737D-02
 Coeff:      0.653D-01-0.252D-01-0.687D-01-0.133D+00 0.301D+00 0.888D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=4.92D-06 DE= 1.45D-10 OVMax= 5.05D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.78D-09    CP:  1.01D+00  1.07D+00  1.22D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.55D+00  1.42D+00  1.38D+00
 E= -2747.58968745940     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 4.40D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.58968745958     IErMin=19 ErrMin= 4.40D-09
 ErrMax= 4.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 9.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05-0.499D-04 0.191D-03 0.483D-03 0.634D-04-0.139D-02
 Coeff-Com: -0.156D-02 0.171D-02 0.251D-02-0.860D-03-0.116D-01-0.758D-02
 Coeff-Com:  0.195D-01 0.122D-01-0.922D-02-0.630D-01-0.881D-01 0.200D+00
 Coeff-Com:  0.946D+00
 Coeff:      0.110D-05-0.499D-04 0.191D-03 0.483D-03 0.634D-04-0.139D-02
 Coeff:     -0.156D-02 0.171D-02 0.251D-02-0.860D-03-0.116D-01-0.758D-02
 Coeff:      0.195D-01 0.122D-01-0.922D-02-0.630D-01-0.881D-01 0.200D+00
 Coeff:      0.946D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.21D-08 MaxDP=2.32D-06 DE= 4.00D-11 OVMax= 1.34D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.88D-09    CP:  1.01D+00  1.07D+00  1.22D+00  1.67D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.55D+00  1.47D+00  1.38D+00  1.41D+00
 E= -2747.58968745940     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.35D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58968745958     IErMin=20 ErrMin= 3.35D-09
 ErrMax= 3.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-14 BMatP= 1.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-06 0.209D-05-0.232D-04-0.503D-04 0.809D-04 0.354D-03
 Coeff-Com: -0.126D-03-0.337D-03-0.233D-03 0.784D-03 0.254D-02-0.282D-02
 Coeff-Com: -0.616D-02 0.681D-02 0.908D-02 0.909D-02-0.685D-01-0.109D+00
 Coeff-Com:  0.212D+00 0.947D+00
 Coeff:      0.185D-06 0.209D-05-0.232D-04-0.503D-04 0.809D-04 0.354D-03
 Coeff:     -0.126D-03-0.337D-03-0.233D-03 0.784D-03 0.254D-02-0.282D-02
 Coeff:     -0.616D-02 0.681D-02 0.908D-02 0.909D-02-0.685D-01-0.109D+00
 Coeff:      0.212D+00 0.947D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.81D-09 MaxDP=3.34D-07 DE=-3.64D-12 OVMax= 7.09D-08

 Error on total polarization charges =  0.01491
 SCF Done:  E(UBHandHLYP) =  -2747.58968746     A.U. after   20 cycles
            NFock= 20  Conv=0.28D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169504692D+03 PE=-9.635580146498D+03 EE= 2.584618069738D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  8 00:18:22 2021, MaxMem=  4294967296 cpu:      3594.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14149217D+03


 **** Warning!!: The largest beta MO coefficient is  0.14570773D+03

 Leave Link  801 at Thu Jul  8 00:18:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  8 00:18:27 2021, MaxMem=  4294967296 cpu:        62.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  8 00:18:28 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  8 00:24:15 2021, MaxMem=  4294967296 cpu:      4479.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.03D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.75D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-03 3.99D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-05 7.29D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.40D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.57D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.81D-11 2.92D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.46D-13 1.74D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-15 3.26D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D-15 2.31D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.15 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  8 00:46:23 2021, MaxMem=  4294967296 cpu:     17920.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Thu Jul  8 00:46:39 2021, MaxMem=  4294967296 cpu:       224.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  8 00:46:39 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  8 00:50:37 2021, MaxMem=  4294967296 cpu:      3340.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.71401430D-01-9.07003251D-01-5.51700780D+00
 Polarizability= 1.82926475D+02-1.18382488D+00 1.46536041D+02
                 1.65316282D+00 3.92852013D+00 1.38991792D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000042037    0.000080447   -0.000093234
      2        6           0.000049217   -0.000026503   -0.000023084
      3        6           0.000034811   -0.000008042    0.000063323
      4        1           0.000020148   -0.000032760    0.000004586
      5        1          -0.000027671   -0.000030108    0.000011016
      6        1           0.000017473   -0.000048952   -0.000024857
      7        7          -0.000008738   -0.000137381    0.000033838
      8        1          -0.000000547    0.000020145    0.000055491
      9        1          -0.000042618   -0.000017364    0.000039736
     10        1          -0.000007841    0.000022973    0.000007147
     11        8           0.000023495   -0.000049654   -0.000002974
     12        1          -0.000044667    0.000035280    0.000008161
     13        8          -0.000066784    0.000014458   -0.000008699
     14       29           0.000066887    0.000068023   -0.000076087
     15       17          -0.000006464   -0.000018049    0.000000976
     16        6           0.000029647    0.000002948   -0.000002737
     17        6           0.000013759   -0.000022719   -0.000011000
     18        6          -0.000011063    0.000030636   -0.000012025
     19        1          -0.000018124    0.000002969   -0.000001271
     20        1          -0.000011222    0.000014937    0.000000399
     21        1           0.000000690    0.000013462   -0.000005317
     22        7           0.000037027    0.000036457   -0.000004487
     23        1          -0.000024447    0.000009083   -0.000015259
     24        1           0.000008831    0.000014679    0.000006922
     25        1           0.000036907    0.000034984   -0.000009271
     26        8          -0.000008327    0.000005438   -0.000018125
     27        1           0.000000598   -0.000003448   -0.000001694
     28        8          -0.000018941   -0.000011942    0.000078525
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000137381 RMS     0.000035241
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  8 00:50:37 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000162217 RMS     0.000028706
 Search for a local minimum.
 Step number  24 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28706D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.95D-06 DEPred=-1.18D-06 R= 1.65D+00
 TightC=F SS=  1.41D+00  RLast= 1.18D-01 DXNew= 5.3033D-01 3.5295D-01
 Trust test= 1.65D+00 RLast= 1.18D-01 DXMaxT set to 3.53D-01
 ITU=  1  0  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00074   0.00109   0.00208   0.00274   0.00290
     Eigenvalues ---    0.00324   0.00365   0.00383   0.00797   0.01044
     Eigenvalues ---    0.01312   0.01442   0.01612   0.01676   0.02035
     Eigenvalues ---    0.02307   0.02735   0.02913   0.03045   0.03201
     Eigenvalues ---    0.03633   0.03972   0.04035   0.04305   0.04449
     Eigenvalues ---    0.04720   0.04776   0.04811   0.04947   0.04980
     Eigenvalues ---    0.05072   0.05396   0.05731   0.06374   0.06882
     Eigenvalues ---    0.07813   0.08066   0.08382   0.09040   0.09583
     Eigenvalues ---    0.11188   0.12796   0.13156   0.13507   0.13972
     Eigenvalues ---    0.15943   0.16106   0.16514   0.17003   0.17810
     Eigenvalues ---    0.19856   0.21194   0.23813   0.25246   0.29590
     Eigenvalues ---    0.30184   0.30709   0.31524   0.33147   0.33851
     Eigenvalues ---    0.34168   0.35909   0.35965   0.36081   0.36254
     Eigenvalues ---    0.36348   0.36924   0.37419   0.47058   0.47120
     Eigenvalues ---    0.48021   0.48178   0.50936   0.51560   0.55205
     Eigenvalues ---    0.56212   0.80835   0.82719
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21
 RFO step:  Lambda=-8.64823754D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  5.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.2489744832D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.48880    0.58893   -0.05688   -0.02085
 Iteration  1 RMS(Cart)=  0.00515402 RMS(Int)=  0.00002565
 Iteration  2 RMS(Cart)=  0.00002052 RMS(Int)=  0.00002245
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002245
 ITry= 1 IFail=0 DXMaxC= 2.72D-02 DCOld= 1.00D+10 DXMaxT= 3.53D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86732  -0.00016  -0.00012  -0.00022  -0.00029   2.86702
    R2        2.45955   0.00002  -0.00004   0.00002  -0.00002   2.45953
    R3        2.30494  -0.00001   0.00004  -0.00007   0.00000   2.30494
    R4        2.87705  -0.00002   0.00006  -0.00007  -0.00001   2.87704
    R5        2.78014  -0.00004  -0.00007  -0.00008  -0.00014   2.78000
    R6        2.05707   0.00004   0.00005  -0.00003   0.00003   2.05709
    R7        2.05228   0.00002  -0.00004   0.00005   0.00001   2.05229
    R8        2.04885  -0.00001   0.00001  -0.00001   0.00000   2.04884
    R9        2.05233  -0.00003  -0.00003  -0.00002  -0.00005   2.05228
   R10        1.91220  -0.00001   0.00003  -0.00001   0.00003   1.91223
   R11        1.90808   0.00002   0.00002   0.00000   0.00002   1.90809
   R12        3.85973   0.00002   0.00089   0.00030   0.00115   3.86088
   R13        1.81350   0.00005   0.00001   0.00002   0.00002   1.81352
   R14        3.81972   0.00005  -0.00146   0.00046  -0.00102   3.81870
   R15        4.60933  -0.00002   0.00004  -0.00032  -0.00028   4.60906
   R16        3.87124   0.00004  -0.00192   0.00059  -0.00131   3.86993
   R17        3.80780   0.00005   0.00207  -0.00016   0.00194   3.80973
   R18        2.85117   0.00001   0.00007   0.00008   0.00011   2.85129
   R19        2.45375  -0.00001   0.00001   0.00001   0.00002   2.45377
   R20        2.31009   0.00004  -0.00001   0.00002   0.00000   2.31010
   R21        2.87593  -0.00001  -0.00005   0.00001  -0.00004   2.87589
   R22        4.04227   0.00000  -0.00013   0.00004  -0.00010   4.04218
   R23        2.78262  -0.00005  -0.00017   0.00015  -0.00005   2.78258
   R24        2.05614   0.00000  -0.00004   0.00004   0.00000   2.05613
   R25        2.05270  -0.00001   0.00000   0.00000  -0.00001   2.05269
   R26        2.04939   0.00000   0.00000   0.00000   0.00000   2.04939
   R27        2.04728   0.00000   0.00001   0.00000   0.00000   2.04728
   R28        1.91220   0.00001   0.00007  -0.00001   0.00006   1.91226
   R29        1.90677  -0.00001   0.00004   0.00000   0.00004   1.90680
   R30        1.82136   0.00000   0.00000   0.00000   0.00000   1.82136
    A1        2.09734  -0.00001   0.00001   0.00008   0.00009   2.09743
    A2        2.11399  -0.00001   0.00012  -0.00014  -0.00001   2.11397
    A3        2.07105   0.00002  -0.00013   0.00008  -0.00006   2.07099
    A4        1.99940  -0.00007  -0.00009  -0.00019  -0.00029   1.99911
    A5        1.86890   0.00004   0.00010  -0.00019  -0.00010   1.86880
    A6        1.82491  -0.00002  -0.00002   0.00012   0.00010   1.82501
    A7        1.97744   0.00000   0.00000  -0.00002  -0.00002   1.97742
    A8        1.91224   0.00005  -0.00012   0.00030   0.00019   1.91243
    A9        1.87078  -0.00001   0.00015   0.00001   0.00015   1.87093
   A10        1.94664  -0.00004   0.00000  -0.00013  -0.00013   1.94651
   A11        1.90046   0.00004  -0.00011   0.00021   0.00011   1.90057
   A12        1.95202   0.00004   0.00016   0.00005   0.00021   1.95223
   A13        1.89781  -0.00001   0.00001  -0.00003  -0.00002   1.89779
   A14        1.90147  -0.00001  -0.00002  -0.00012  -0.00014   1.90132
   A15        1.86288  -0.00003  -0.00005   0.00002  -0.00003   1.86285
   A16        1.92099  -0.00001   0.00027  -0.00036  -0.00006   1.92092
   A17        1.91367  -0.00002   0.00004  -0.00012  -0.00006   1.91361
   A18        1.91690   0.00001   0.00003   0.00019   0.00013   1.91702
   A19        1.85650   0.00001  -0.00007   0.00018   0.00010   1.85661
   A20        1.91788   0.00000  -0.00061  -0.00021  -0.00079   1.91709
   A21        1.93715   0.00001   0.00035   0.00030   0.00067   1.93783
   A22        1.98466   0.00001   0.00014  -0.00008   0.00007   1.98473
   A23        1.99862   0.00002   0.00040   0.00027   0.00058   1.99921
   A24        1.40781  -0.00005   0.00005  -0.00046  -0.00036   1.40745
   A25        1.70638   0.00005   0.00253   0.00035   0.00290   1.70929
   A26        1.75878   0.00003  -0.00016   0.00086   0.00065   1.75943
   A27        2.79940  -0.00008  -0.00426  -0.00054  -0.00483   2.79457
   A28        1.74015  -0.00002  -0.00122  -0.00054  -0.00178   1.73838
   A29        2.79780   0.00005   0.00395   0.00021   0.00416   2.80196
   A30        1.58968   0.00002   0.00007  -0.00053  -0.00031   1.58936
   A31        1.73756  -0.00003  -0.00284   0.00021  -0.00263   1.73493
   A32        1.76547   0.00002   0.00206  -0.00010   0.00198   1.76744
   A33        1.41664   0.00000  -0.00018   0.00014  -0.00013   1.41651
   A34        2.00857  -0.00001  -0.00004  -0.00007  -0.00009   2.00848
   A35        2.13575   0.00000  -0.00004   0.00010   0.00001   2.13577
   A36        2.13835   0.00001   0.00008  -0.00003   0.00007   2.13842
   A37        1.98008   0.00000   0.00038  -0.00021   0.00017   1.98025
   A38        2.47905   0.00000   0.00041  -0.00022   0.00020   2.47926
   A39        1.87601   0.00002  -0.00027   0.00018  -0.00013   1.87588
   A40        1.82828   0.00000   0.00007   0.00005   0.00013   1.82841
   A41        1.98289  -0.00001   0.00008  -0.00021  -0.00010   1.98279
   A42        1.90639   0.00002  -0.00012   0.00025   0.00012   1.90651
   A43        1.69553  -0.00002  -0.00002  -0.00022  -0.00020   1.69533
   A44        1.64472   0.00001  -0.00015   0.00027   0.00011   1.64482
   A45        1.88157  -0.00002  -0.00016  -0.00003  -0.00019   1.88138
   A46        1.93819  -0.00002   0.00013  -0.00014  -0.00001   1.93818
   A47        1.92867   0.00000  -0.00003   0.00008   0.00004   1.92872
   A48        1.89930   0.00001  -0.00004   0.00001  -0.00003   1.89927
   A49        1.89696   0.00001   0.00002   0.00001   0.00003   1.89699
   A50        1.89477  -0.00001  -0.00002   0.00002   0.00001   1.89477
   A51        1.95010   0.00000   0.00024  -0.00024  -0.00003   1.95007
   A52        1.82487  -0.00001  -0.00075   0.00003  -0.00070   1.82418
   A53        1.98828   0.00003   0.00001   0.00062   0.00064   1.98892
   A54        1.92320   0.00002   0.00007  -0.00003   0.00005   1.92325
   A55        1.91770  -0.00004   0.00029  -0.00027   0.00004   1.91774
   A56        1.85464   0.00000   0.00007  -0.00010  -0.00004   1.85460
   A57        1.93684   0.00000  -0.00005   0.00001  -0.00004   1.93680
   A58        2.00594  -0.00002  -0.00079   0.00000  -0.00078   2.00516
    D1       -0.67742  -0.00002  -0.00185   0.00088  -0.00096  -0.67838
    D2       -2.88588  -0.00001  -0.00186   0.00120  -0.00065  -2.88654
    D3        1.41587  -0.00001  -0.00205   0.00122  -0.00083   1.41504
    D4        2.50802  -0.00005  -0.00177   0.00037  -0.00140   2.50662
    D5        0.29956  -0.00003  -0.00178   0.00069  -0.00109   0.29847
    D6       -1.68188  -0.00003  -0.00198   0.00071  -0.00127  -1.68314
    D7        0.06446  -0.00005  -0.00087  -0.00027  -0.00114   0.06332
    D8       -3.11992  -0.00003  -0.00093   0.00022  -0.00071  -3.12063
    D9        0.03290   0.00004   0.00132  -0.00033   0.00100   0.03390
   D10       -3.06549   0.00002   0.00139  -0.00083   0.00057  -3.06492
   D11       -1.00503  -0.00001  -0.00016  -0.00031  -0.00047  -1.00550
   D12       -3.09940  -0.00001  -0.00010  -0.00034  -0.00044  -3.09984
   D13        1.12933  -0.00002  -0.00006  -0.00053  -0.00060   1.12873
   D14        1.14617  -0.00001  -0.00010  -0.00075  -0.00085   1.14532
   D15       -0.94821  -0.00001  -0.00004  -0.00078  -0.00082  -0.94902
   D16       -3.00266  -0.00003  -0.00001  -0.00097  -0.00098  -3.00364
   D17       -3.04898   0.00002   0.00001  -0.00055  -0.00054  -3.04952
   D18        1.13983   0.00002   0.00007  -0.00058  -0.00051   1.13932
   D19       -0.91462   0.00000   0.00010  -0.00077  -0.00067  -0.91529
   D20        1.65076   0.00000   0.00093  -0.00114  -0.00022   1.65054
   D21       -2.59602  -0.00001   0.00103  -0.00120  -0.00016  -2.59618
   D22       -0.46301   0.00000   0.00149  -0.00077   0.00072  -0.46229
   D23       -0.57068   0.00005   0.00097  -0.00072   0.00024  -0.57044
   D24        1.46573   0.00005   0.00107  -0.00078   0.00030   1.46603
   D25       -2.68445   0.00006   0.00153  -0.00035   0.00118  -2.68326
   D26       -2.68228  -0.00001   0.00101  -0.00109  -0.00008  -2.68236
   D27       -0.64587  -0.00001   0.00111  -0.00115  -0.00003  -0.64590
   D28        1.48714  -0.00001   0.00158  -0.00072   0.00086   1.48800
   D29        0.39753  -0.00001  -0.00072   0.00048  -0.00023   0.39729
   D30       -1.32380   0.00002   0.00090   0.00114   0.00204  -1.32176
   D31       -3.09236   0.00004   0.00331   0.00069   0.00400  -3.08837
   D32        1.55173   0.00000   0.00639  -0.00195   0.00441   1.55614
   D33       -1.71811   0.00000  -0.00068   0.00094   0.00027  -1.71784
   D34        2.84376   0.00003   0.00094   0.00159   0.00254   2.84630
   D35        1.07519   0.00005   0.00334   0.00114   0.00450   1.07969
   D36       -0.56390   0.00001   0.00643  -0.00149   0.00491  -0.55899
   D37        2.51652  -0.00002  -0.00044   0.00066   0.00022   2.51674
   D38        0.79520   0.00001   0.00118   0.00131   0.00250   0.79769
   D39       -0.97337   0.00003   0.00358   0.00086   0.00445  -0.96892
   D40       -2.61246  -0.00002   0.00667  -0.00177   0.00487  -2.60760
   D41       -0.24688  -0.00002  -0.00029  -0.00008  -0.00039  -0.24727
   D42        1.43501   0.00003   0.00249   0.00029   0.00279   1.43780
   D43       -1.92038   0.00004  -0.00049  -0.00138  -0.00186  -1.92224
   D44       -3.07652   0.00005   0.00454   0.00006   0.00465  -3.07187
   D45       -2.56979   0.00009   0.00837   0.00004   0.00842  -2.56137
   D46        1.63349   0.00006   0.00861   0.00018   0.00880   1.64229
   D47       -0.38370   0.00006   0.00898  -0.00002   0.00896  -0.37474
   D48       -0.95770   0.00002   0.00934   0.00115   0.01048  -0.94722
   D49       -3.03760   0.00000   0.00957   0.00129   0.01085  -3.02675
   D50        1.22839   0.00000   0.00995   0.00109   0.01101   1.23941
   D51        1.97019   0.00003   0.00640  -0.00055   0.00586   1.97606
   D52       -0.10971   0.00001   0.00664  -0.00040   0.00624  -0.10347
   D53       -2.12690   0.00001   0.00701  -0.00061   0.00640  -2.12050
   D54        0.22617   0.00001   0.00396  -0.00044   0.00353   0.22970
   D55       -1.85374  -0.00001   0.00420  -0.00029   0.00390  -1.84983
   D56        2.41226  -0.00002   0.00457  -0.00050   0.00406   2.41632
   D57        1.57965   0.00004  -0.00548   0.00295  -0.00248   1.57717
   D58        2.70522   0.00003   0.00117   0.00052   0.00169   2.70691
   D59       -1.83071   0.00002   0.00005  -0.00015  -0.00008  -1.83079
   D60       -0.11887  -0.00002  -0.00316   0.00011  -0.00306  -0.12193
   D61       -0.76249  -0.00002   0.00158  -0.00076   0.00082  -0.76167
   D62       -0.73551  -0.00001   0.00146  -0.00091   0.00054  -0.73496
   D63       -2.96981  -0.00002   0.00141  -0.00047   0.00093  -2.96888
   D64        1.31518   0.00000   0.00167  -0.00053   0.00114   1.31632
   D65        2.41290  -0.00002   0.00169  -0.00082   0.00085   2.41375
   D66        2.43988  -0.00002   0.00157  -0.00097   0.00057   2.44045
   D67        0.20557  -0.00002   0.00152  -0.00053   0.00097   0.20654
   D68       -1.79262   0.00000   0.00178  -0.00060   0.00118  -1.79145
   D69       -3.09593   0.00001   0.00029  -0.00006   0.00022  -3.09571
   D70        0.01181   0.00002   0.00018   0.00000   0.00019   0.01200
   D71       -0.01954   0.00003   0.00173   0.00024   0.00198  -0.01756
   D72       -3.12483   0.00003   0.00185   0.00017   0.00201  -3.12282
   D73       -1.08220   0.00000   0.00016   0.00012   0.00030  -1.08191
   D74        1.02434   0.00000   0.00025   0.00009   0.00036   1.02470
   D75        1.06748   0.00001   0.00017   0.00002   0.00017   1.06765
   D76       -3.10916   0.00001   0.00026  -0.00001   0.00023  -3.10893
   D77       -3.11447  -0.00002  -0.00007   0.00002  -0.00005  -3.11452
   D78       -1.00793  -0.00002   0.00002   0.00000   0.00002  -1.00792
   D79       -0.27782   0.00000  -0.00404   0.00062  -0.00343  -0.28125
   D80        1.74289   0.00001  -0.00477   0.00050  -0.00428   1.73861
   D81       -2.50246  -0.00001  -0.00447   0.00019  -0.00428  -2.50674
   D82       -2.48349  -0.00001  -0.00438   0.00091  -0.00348  -2.48697
   D83       -0.46278   0.00000  -0.00511   0.00079  -0.00433  -0.46711
   D84        1.57505  -0.00001  -0.00481   0.00048  -0.00433   1.57072
   D85       -2.90915   0.00000  -0.00436   0.00095  -0.00342  -2.91257
   D86       -0.88844   0.00000  -0.00509   0.00083  -0.00426  -0.89271
   D87        1.14939  -0.00001  -0.00479   0.00053  -0.00427   1.14513
   D88        1.68451   0.00000  -0.00417   0.00075  -0.00344   1.68108
   D89       -2.57796   0.00001  -0.00490   0.00062  -0.00428  -2.58224
   D90       -0.54013  -0.00001  -0.00460   0.00032  -0.00428  -0.54441
         Item               Value     Threshold  Converged?
 Maximum Force            0.000162     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.027210     0.001800     NO 
 RMS     Displacement     0.005159     0.001200     NO 
 Predicted change in Energy=-3.409123D-06
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  8 00:50:42 2021, MaxMem=  4294967296 cpu:        58.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.478300   -0.618229    0.913802
      2          6           0       -2.854312   -0.058227   -0.445168
      3          6           0       -4.049249   -0.737119   -1.100245
      4          1           0       -3.884982   -1.803896   -1.220481
      5          1           0       -4.210491   -0.297223   -2.077989
      6          1           0       -4.962701   -0.582841   -0.533458
      7          7           0       -1.640465   -0.088517   -1.275728
      8          1           0       -3.088165    0.987786   -0.255046
      9          1           0       -1.617716   -0.937210   -1.826329
     10          1           0       -1.660174    0.677196   -1.933625
     11          8           0       -3.406212   -0.973845    1.754330
     12          1           0       -4.295839   -0.895577    1.403025
     13          8           0       -1.311780   -0.703224    1.259823
     14         29           0        0.016924    0.010315   -0.085134
     15         17           0       -0.096069    2.386601    0.452691
     16          6           0        2.604225   -0.786021    0.466899
     17          6           0        2.717888   -0.628506   -1.029381
     18          6           0        4.006459    0.050166   -1.471001
     19          1           0        4.070737    1.060004   -1.076019
     20          1           0        4.031449    0.095942   -2.554234
     21          1           0        4.867593   -0.511609   -1.129595
     22          7           0        1.500820    0.056675   -1.495705
     23          1           0        2.696779   -1.644768   -1.417500
     24          1           0        1.686471    1.041437   -1.636313
     25          1           0        1.223691   -0.309693   -2.394109
     26          8           0        3.685010   -1.191861    1.061250
     27          1           0        3.535216   -1.310992    2.005876
     28          8           0        1.560153   -0.581823    1.069063
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517163   0.000000
     3  C    2.557029   1.522463   0.000000
     4  H    2.817752   2.170426   1.086027   0.000000
     5  H    3.471936   2.135988   1.084201   1.763899   0.000000
     6  H    2.875423   2.174469   1.086022   1.767613   1.741543
     7  N    2.403457   1.471113   2.500744   2.825497   2.700410
     8  H    2.077841   1.088567   2.147869   3.059489   2.496795
     9  H    2.889753   2.051680   2.545503   2.501737   2.682424
    10  H    3.233465   2.045072   2.898705   3.407956   2.733945
    11  O    1.301526   2.445555   2.935665   3.125333   3.973833
    12  H    1.902553   2.488970   2.520372   2.806534   3.533096
    13  O    1.219723   2.387974   3.614527   3.739619   4.439409
    14  Cu   2.760269   2.894533   4.257096   4.450308   4.683705
    15  Cl   3.862208   3.793579   5.272274   5.891998   5.525914
    16  C    5.104894   5.581862   6.835718   6.781823   7.290798
    17  C    5.547652   5.631691   6.768380   6.709393   7.015110
    18  C    6.941624   6.937886   8.102574   8.110188   8.246659
    19  H    7.047393   7.043062   8.316514   8.456729   8.451317
    20  H    7.410408   7.203168   8.252621   8.249737   8.265045
    21  H    7.625549   7.765425   8.919741   8.847928   9.130007
    22  N    4.700491   4.481518   5.620476   5.704764   5.751815
    23  H    5.768033   5.854670   6.814203   6.586631   7.068416
    24  H    5.157800   4.821494   6.029023   6.269763   6.063106
    25  H    4.974155   4.526778   5.446161   5.450558   5.443384
    26  O    6.191703   6.805671   8.043482   7.930047   8.543660
    27  H    6.151010   6.957234   8.215924   8.106273   8.814854
    28  O    4.041601   4.696227   6.016261   6.031995   6.579154
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439850   0.000000
     8  H    2.461355   2.072693   0.000000
     9  H    3.603612   1.011909   2.887346   0.000000
    10  H    3.801953   1.009719   2.225591   1.618525   0.000000
    11  O    2.794551   3.617032   2.826082   4.002647   4.401772
    12  H    2.071830   3.857211   2.784732   4.195570   4.533606
    13  O    4.069345   2.629623   2.882687   3.110094   3.496434
    14  Cu   5.034828   2.043091   3.259739   2.569360   2.583468
    15  Cl   5.785688   3.390989   3.377901   4.307792   3.326108
    16  C    7.635468   4.641191   6.005906   4.806927   5.107702
    17  C    7.696718   4.398582   6.076369   4.419037   4.657246
    18  C    9.040216   5.652001   7.258882   5.721234   5.719957
    19  H    9.197626   5.828964   7.206185   6.075388   5.807355
    20  H    9.243322   5.817148   7.534624   5.788809   5.754787
    21  H    9.848611   6.523433   8.142918   6.536498   6.683671
    22  N    6.565972   3.152323   4.844067   3.289739   3.250953
    23  H    7.783113   4.610174   6.461209   4.391201   4.963964
    24  H    6.932969   3.532042   4.970707   3.856009   3.379511
    25  H    6.465917   3.082708   4.985093   2.964751   3.082640
    26  O    8.814584   5.919418   7.235979   6.043332   6.405750
    27  H    8.899045   6.249083   7.366500   6.432590   6.816497
    28  O    6.716822   3.998168   5.081712   4.313751   4.579494
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959675   0.000000
    13  O    2.168967   2.993679   0.000000
    14  Cu   4.008748   4.651363   2.020768   0.000000
    15  Cl   4.893252   5.414231   3.417080   2.439008   0.000000
    16  C    6.149643   6.964138   3.996334   2.762792   4.166212
    17  C    6.735942   7.428344   4.635112   2.931706   4.382438
    18  C    8.148561   8.836436   6.025667   4.223577   5.098064
    19  H    8.249375   8.942570   6.126714   4.303150   4.632396
    20  H    8.661811   9.272903   6.613304   4.713830   5.596885
    21  H    8.774197   9.514730   6.628023   4.989218   5.961644
    22  N    5.975253   6.550623   4.010124   2.047878   3.431451
    23  H    6.910654   7.577160   4.911529   3.419959   5.248767
    24  H    6.441525   6.984098   4.518955   2.501351   3.057916
    25  H    6.251932   6.725080   4.464830   2.624892   4.137154
    26  O    7.128346   7.993656   5.024551   4.026695   5.241402
    27  H    6.954161   7.865202   4.941593   4.300762   5.410250
    28  O    5.028723   5.873892   2.880821   2.016024   3.454639
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508835   0.000000
    18  C    2.533954   1.521853   0.000000
    19  H    2.817634   2.164126   1.086239   0.000000
    20  H    3.455730   2.139029   1.084488   1.765242   0.000000
    21  H    2.783331   2.155212   1.083375   1.762900   1.760071
    22  N    2.404050   1.472477   2.505770   2.790570   2.743376
    23  H    2.072914   1.088058   2.142645   3.052894   2.470542
    24  H    2.933492   2.054482   2.528298   2.449286   2.689881
    25  H    3.212185   2.048597   2.953883   3.423318   2.841422
    26  O    1.298481   2.371377   2.838706   3.128514   3.853593
    27  H    1.873710   3.216612   3.763442   3.925109   4.797949
    28  O    1.222450   2.397080   3.582701   3.687819   4.437899
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433970   0.000000
    23  H    2.465639   2.081188   0.000000
    24  H    3.576067   1.011926   2.878246   0.000000
    25  H    3.862355   1.009037   2.214989   1.616779   0.000000
    26  O    2.580901   3.587136   2.706645   4.032198   4.333107
    27  H    3.499346   4.274383   3.540323   4.713525   5.070071
    28  O    3.972177   2.643715   2.933388   3.157529   3.490103
                   26         27         28
    26  O    0.000000
    27  H    0.963820   0.000000
    28  O    2.210707   2.304383   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.34D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.545105    0.931504    0.025069
      2          6           0        2.816950   -0.507987   -0.369584
      3          6           0        3.964579   -0.687913   -1.353691
      4          1           0        3.798293   -0.124485   -2.267120
      5          1           0        4.050952   -1.739305   -1.603901
      6          1           0        4.916253   -0.389576   -0.923860
      7          7           0        1.545585   -1.071898   -0.848969
      8          1           0        3.057889   -1.007779    0.566970
      9          1           0        1.487525   -0.990489   -1.855926
     10          1           0        1.512355   -2.059369   -0.640813
     11          8           0        3.534346    1.755587    0.215493
     12          1           0        4.395287    1.374809    0.029040
     13          8           0        1.407675    1.329338    0.214029
     14         29           0       -0.020450   -0.086808    0.017837
     15         17           0        0.117557   -1.112464    2.226399
     16          6           0       -2.555424    0.994492   -0.176356
     17          6           0       -2.779607   -0.278721   -0.954337
     18          6           0       -4.101157   -0.961046   -0.631884
     19          1           0       -4.142278   -1.258211    0.412107
     20          1           0       -4.205906   -1.844849   -1.251589
     21          1           0       -4.931526   -0.295971   -0.836492
     22          7           0       -1.604182   -1.139743   -0.741719
     23          1           0       -2.780995    0.030454   -1.997543
     24          1           0       -1.805531   -1.838140   -0.037664
     25          1           0       -1.391601   -1.645419   -1.588630
     26          8           0       -3.587200    1.778626   -0.094952
     27          1           0       -3.367728    2.589562    0.377452
     28          8           0       -1.471185    1.282401    0.309357
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9023284      0.2971340      0.2874617
 Leave Link  202 at Thu Jul  8 00:50:42 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.1584927560 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2194
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.70%
 GePol: Cavity surface area                          =    298.051 Ang**2
 GePol: Cavity volume                                =    306.275 Ang**3
 Leave Link  301 at Thu Jul  8 00:50:42 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.41D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  8 00:50:44 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  8 00:50:44 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.002359   -0.000058    0.000085 Ang=  -0.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.05088141251    
 Leave Link  401 at Thu Jul  8 00:51:09 2021, MaxMem=  4294967296 cpu:       318.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14440908.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for   2183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.43D-15 for   1798    160.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.44D-15 for   2183.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.23D-12 for   1635   1548.
 E= -2747.58962440257    
 DIIS: error= 2.30D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58962440257     IErMin= 1 ErrMin= 2.30D-04
 ErrMax= 2.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-04 BMatP= 2.14D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=2.50D-04 MaxDP=2.60D-02              OVMax= 1.30D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.28D-04    CP:  9.99D-01
 E= -2747.58968804255     Delta-E=       -0.000063639985 Rises=F Damp=F
 DIIS: error= 3.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58968804255     IErMin= 2 ErrMin= 3.05D-05
 ErrMax= 3.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-06 BMatP= 2.14D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D+00 0.110D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.93D-05 MaxDP=2.43D-03 DE=-6.36D-05 OVMax= 4.36D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.91D-05    CP:  9.98D-01  1.09D+00
 E= -2747.58969070446     Delta-E=       -0.000002661903 Rises=F Damp=F
 DIIS: error= 9.26D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58969070446     IErMin= 3 ErrMin= 9.26D-06
 ErrMax= 9.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-07 BMatP= 4.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.376D-01 0.286D+00 0.752D+00
 Coeff:     -0.376D-01 0.286D+00 0.752D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.01D-05 MaxDP=1.43D-03 DE=-2.66D-06 OVMax= 1.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.57D-06    CP:  9.99D-01  1.09D+00  1.08D+00
 E= -2747.58969093639     Delta-E=       -0.000000231932 Rises=F Damp=F
 DIIS: error= 7.28D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58969093639     IErMin= 4 ErrMin= 7.28D-06
 ErrMax= 7.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 8.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-02-0.864D-01 0.370D+00 0.714D+00
 Coeff:      0.234D-02-0.864D-01 0.370D+00 0.714D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.43D-06 MaxDP=6.28D-04 DE=-2.32D-07 OVMax= 1.55D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.84D-06    CP:  9.98D-01  1.08D+00  1.16D+00  8.05D-01
 E= -2747.58969107348     Delta-E=       -0.000000137092 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58969107348     IErMin= 5 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-08 BMatP= 3.52D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-02-0.494D-01 0.113D+00 0.290D+00 0.644D+00
 Coeff:      0.276D-02-0.494D-01 0.113D+00 0.290D+00 0.644D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.99D-06 MaxDP=4.10D-04 DE=-1.37D-07 OVMax= 1.09D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  9.99D-01  1.08D+00  1.18D+00  9.43D-01  1.08D+00
 E= -2747.58969112370     Delta-E=       -0.000000050217 Rises=F Damp=F
 DIIS: error= 6.05D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58969112370     IErMin= 6 ErrMin= 6.05D-06
 ErrMax= 6.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 5.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-03 0.357D-01-0.179D+00-0.315D+00 0.186D+00 0.127D+01
 Coeff:     -0.650D-03 0.357D-01-0.179D+00-0.315D+00 0.186D+00 0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.48D-06 MaxDP=5.00D-04 DE=-5.02D-08 OVMax= 2.53D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  9.98D-01  1.08D+00  1.20D+00  1.09D+00  1.97D+00
                    CP:  1.92D+00
 E= -2747.58969122186     Delta-E=       -0.000000098159 Rises=F Damp=F
 DIIS: error= 5.38D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58969122186     IErMin= 7 ErrMin= 5.38D-06
 ErrMax= 5.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 3.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-02 0.378D-01-0.889D-01-0.213D+00-0.439D+00 0.714D-01
 Coeff-Com:  0.163D+01
 Coeff:     -0.200D-02 0.378D-01-0.889D-01-0.213D+00-0.439D+00 0.714D-01
 Coeff:      0.163D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.86D-06 MaxDP=7.62D-04 DE=-9.82D-08 OVMax= 3.88D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.34D-06    CP:  9.99D-01  1.08D+00  1.23D+00  1.35D+00  3.00D+00
                    CP:  3.00D+00  2.11D+00
 E= -2747.58969134361     Delta-E=       -0.000000121759 Rises=F Damp=F
 DIIS: error= 4.17D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58969134361     IErMin= 8 ErrMin= 4.17D-06
 ErrMax= 4.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.63D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-02-0.934D-02 0.137D+00 0.199D+00-0.574D+00-0.154D+01
 Coeff-Com:  0.140D+01 0.138D+01
 Coeff:     -0.102D-02-0.934D-02 0.137D+00 0.199D+00-0.574D+00-0.154D+01
 Coeff:      0.140D+01 0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.22D-03 DE=-1.22D-07 OVMax= 6.28D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.84D-06    CP:  9.99D-01  1.07D+00  1.26D+00  1.69D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58969147518     Delta-E=       -0.000000131566 Rises=F Damp=F
 DIIS: error= 2.29D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58969147518     IErMin= 9 ErrMin= 2.29D-06
 ErrMax= 2.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-09 BMatP= 1.93D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.349D-01 0.140D+00 0.268D+00 0.451D-01-0.910D+00
 Coeff-Com: -0.464D+00 0.718D+00 0.124D+01
 Coeff:      0.102D-02-0.349D-01 0.140D+00 0.268D+00 0.451D-01-0.910D+00
 Coeff:     -0.464D+00 0.718D+00 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.26D-06 MaxDP=1.06D-03 DE=-1.32D-07 OVMax= 5.53D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.90D-06    CP:  9.99D-01  1.07D+00  1.29D+00  2.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2747.58969152485     Delta-E=       -0.000000049669 Rises=F Damp=F
 DIIS: error= 6.44D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58969152485     IErMin=10 ErrMin= 6.44D-07
 ErrMax= 6.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 6.93D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-03-0.127D-01 0.305D-01 0.719D-01 0.132D+00-0.681D-01
 Coeff-Com: -0.473D+00 0.295D-01 0.504D+00 0.786D+00
 Coeff:      0.620D-03-0.127D-01 0.305D-01 0.719D-01 0.132D+00-0.681D-01
 Coeff:     -0.473D+00 0.295D-01 0.504D+00 0.786D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.89D-06 MaxDP=2.08D-04 DE=-4.97D-08 OVMax= 1.18D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.06D-07    CP:  9.99D-01  1.07D+00  1.30D+00  2.09D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.10D+00  1.18D+00
 E= -2747.58969152790     Delta-E=       -0.000000003049 Rises=F Damp=F
 DIIS: error= 5.31D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58969152790     IErMin=11 ErrMin= 5.31D-07
 ErrMax= 5.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-04 0.344D-02-0.181D-01-0.309D-01 0.159D-01 0.144D+00
 Coeff-Com: -0.167D-01-0.112D+00-0.119D+00 0.171D+00 0.963D+00
 Coeff:     -0.481D-04 0.344D-02-0.181D-01-0.309D-01 0.159D-01 0.144D+00
 Coeff:     -0.167D-01-0.112D+00-0.119D+00 0.171D+00 0.963D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.21D-07 MaxDP=4.47D-05 DE=-3.05D-09 OVMax= 2.80D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.99D-01  1.07D+00  1.31D+00  2.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.14D+00  1.22D+00
                    CP:  1.36D+00
 E= -2747.58969152845     Delta-E=       -0.000000000548 Rises=F Damp=F
 DIIS: error= 4.55D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58969152845     IErMin=12 ErrMin= 4.55D-07
 ErrMax= 4.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 3.36D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-03 0.360D-02-0.107D-01-0.221D-01-0.253D-01 0.407D-01
 Coeff-Com:  0.105D+00-0.284D-01-0.139D+00-0.138D+00 0.188D+00 0.103D+01
 Coeff:     -0.151D-03 0.360D-02-0.107D-01-0.221D-01-0.253D-01 0.407D-01
 Coeff:      0.105D+00-0.284D-01-0.139D+00-0.138D+00 0.188D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=2.99D-05 DE=-5.48D-10 OVMax= 1.79D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  9.99D-01  1.07D+00  1.31D+00  2.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.23D+00
                    CP:  1.75D+00  1.85D+00
 E= -2747.58969152896     Delta-E=       -0.000000000509 Rises=F Damp=F
 DIIS: error= 3.99D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58969152896     IErMin=13 ErrMin= 3.99D-07
 ErrMax= 3.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.761D-04-0.571D-02 0.300D-01 0.525D-01-0.241D-01-0.246D+00
 Coeff-Com:  0.308D-01 0.187D+00 0.200D+00-0.285D+00-0.164D+01-0.373D-01
 Coeff-Com:  0.274D+01
 Coeff:      0.761D-04-0.571D-02 0.300D-01 0.525D-01-0.241D-01-0.246D+00
 Coeff:      0.308D-01 0.187D+00 0.200D+00-0.285D+00-0.164D+01-0.373D-01
 Coeff:      0.274D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.09D-07 MaxDP=9.66D-05 DE=-5.09D-10 OVMax= 6.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.04D-07    CP:  9.99D-01  1.07D+00  1.32D+00  2.12D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.15D+00  1.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58969153000     Delta-E=       -0.000000001049 Rises=F Damp=F
 DIIS: error= 1.93D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58969153000     IErMin=14 ErrMin= 1.93D-07
 ErrMax= 1.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.413D-02 0.171D-01 0.323D-01 0.271D-02-0.114D+00
 Coeff-Com: -0.474D-01 0.877D-01 0.153D+00-0.370D-01-0.755D+00-0.571D+00
 Coeff-Com:  0.109D+01 0.114D+01
 Coeff:      0.109D-03-0.413D-02 0.171D-01 0.323D-01 0.271D-02-0.114D+00
 Coeff:     -0.474D-01 0.877D-01 0.153D+00-0.370D-01-0.755D+00-0.571D+00
 Coeff:      0.109D+01 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.30D-07 MaxDP=6.17D-05 DE=-1.05D-09 OVMax= 4.23D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  9.99D-01  1.07D+00  1.32D+00  2.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.58969153039     Delta-E=       -0.000000000382 Rises=F Damp=F
 DIIS: error= 5.63D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58969153039     IErMin=15 ErrMin= 5.63D-08
 ErrMax= 5.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 5.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-04-0.367D-03-0.525D-03 0.331D-03 0.961D-02 0.191D-01
 Coeff-Com: -0.357D-01-0.149D-01 0.202D-01 0.726D-01 0.123D+00-0.299D+00
 Coeff-Com: -0.298D+00 0.616D+00 0.787D+00
 Coeff:      0.338D-04-0.367D-03-0.525D-03 0.331D-03 0.961D-02 0.191D-01
 Coeff:     -0.357D-01-0.149D-01 0.202D-01 0.726D-01 0.123D+00-0.299D+00
 Coeff:     -0.298D+00 0.616D+00 0.787D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=2.17D-05 DE=-3.82D-10 OVMax= 1.56D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  9.99D-01  1.07D+00  1.32D+00  2.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.31D+00
 E= -2747.58969153042     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.32D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58969153042     IErMin=16 ErrMin= 1.32D-08
 ErrMax= 1.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.935D-05 0.669D-03-0.345D-02-0.610D-02 0.347D-02 0.273D-01
 Coeff-Com: -0.225D-02-0.232D-01-0.213D-01 0.310D-01 0.186D+00 0.544D-02
 Coeff-Com: -0.305D+00-0.627D-02 0.256D+00 0.858D+00
 Coeff:     -0.935D-05 0.669D-03-0.345D-02-0.610D-02 0.347D-02 0.273D-01
 Coeff:     -0.225D-02-0.232D-01-0.213D-01 0.310D-01 0.186D+00 0.544D-02
 Coeff:     -0.305D+00-0.627D-02 0.256D+00 0.858D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=4.36D-06 DE=-3.09D-11 OVMax= 3.07D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.82D-08    CP:  9.99D-01  1.07D+00  1.32D+00  2.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00  1.37D+00
                    CP:  1.39D+00
 E= -2747.58969153049     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 4.86D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58969153049     IErMin=17 ErrMin= 4.86D-09
 ErrMax= 4.86D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 1.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.537D-05 0.161D-03-0.574D-03-0.113D-02-0.472D-03 0.265D-02
 Coeff-Com:  0.367D-02-0.240D-02-0.609D-02-0.238D-02 0.196D-01 0.335D-01
 Coeff-Com: -0.213D-01-0.688D-01-0.427D-01 0.151D+00 0.935D+00
 Coeff:     -0.537D-05 0.161D-03-0.574D-03-0.113D-02-0.472D-03 0.265D-02
 Coeff:      0.367D-02-0.240D-02-0.609D-02-0.238D-02 0.196D-01 0.335D-01
 Coeff:     -0.213D-01-0.688D-01-0.427D-01 0.151D+00 0.935D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.05D-08 MaxDP=1.65D-06 DE=-7.64D-11 OVMax= 3.92D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.07D-09    CP:  9.99D-01  1.07D+00  1.32D+00  2.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.16D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.51D+00  1.39D+00
                    CP:  1.38D+00  9.20D-01
 E= -2747.58969153046     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 2.67D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58969153049     IErMin=18 ErrMin= 2.67D-09
 ErrMax= 2.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-14 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-06-0.936D-04 0.556D-03 0.960D-03-0.936D-03-0.494D-02
 Coeff-Com:  0.160D-02 0.425D-02 0.256D-02-0.726D-02-0.334D-01 0.874D-02
 Coeff-Com:  0.584D-01-0.195D-01-0.662D-01-0.135D+00 0.290D+00 0.900D+00
 Coeff:      0.357D-06-0.936D-04 0.556D-03 0.960D-03-0.936D-03-0.494D-02
 Coeff:      0.160D-02 0.425D-02 0.256D-02-0.726D-02-0.334D-01 0.874D-02
 Coeff:      0.584D-01-0.195D-01-0.662D-01-0.135D+00 0.290D+00 0.900D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.65D-09 MaxDP=1.96D-07 DE= 3.09D-11 OVMax= 7.95D-08

 Error on total polarization charges =  0.01492
 SCF Done:  E(UBHandHLYP) =  -2747.58969153     A.U. after   18 cycles
            NFock= 18  Conv=0.27D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169695263D+03 PE=-9.635489274816D+03 EE= 2.584571395266D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  8 00:54:49 2021, MaxMem=  4294967296 cpu:      3103.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14139024D+03


 **** Warning!!: The largest beta MO coefficient is  0.14451784D+03

 Leave Link  801 at Thu Jul  8 00:54:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  8 00:54:52 2021, MaxMem=  4294967296 cpu:        37.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  8 00:54:53 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  8 01:00:20 2021, MaxMem=  4294967296 cpu:      4449.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.05D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.78D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-03 3.97D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-05 7.27D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.40D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.59D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-11 2.95D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.47D-13 1.77D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.84D-15 3.59D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.93D-16 2.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   623 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.15 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  8 01:22:07 2021, MaxMem=  4294967296 cpu:     18331.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Thu Jul  8 01:22:26 2021, MaxMem=  4294967296 cpu:       232.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  8 01:22:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  8 01:26:14 2021, MaxMem=  4294967296 cpu:      3270.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.70093093D-01-8.79245443D-01-5.52764955D+00
 Polarizability= 1.82901568D+02-1.17628917D+00 1.46493332D+02
                 1.66291287D+00 3.95063565D+00 1.39052830D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000012744    0.000007048   -0.000022862
      2        6           0.000002639   -0.000008466   -0.000020181
      3        6           0.000018340   -0.000028430    0.000018248
      4        1           0.000015751   -0.000021322    0.000005361
      5        1          -0.000009577   -0.000018263    0.000007694
      6        1           0.000004984   -0.000016569   -0.000000052
      7        7           0.000000173   -0.000043176   -0.000005480
      8        1          -0.000008653   -0.000002555    0.000021808
      9        1          -0.000006372    0.000012842    0.000004404
     10        1          -0.000006563    0.000004205    0.000003228
     11        8           0.000010788   -0.000015571    0.000003232
     12        1          -0.000007635    0.000005244    0.000007771
     13        8          -0.000017669    0.000001297    0.000004827
     14       29           0.000018391    0.000027963   -0.000017263
     15       17          -0.000005192   -0.000007465    0.000005062
     16        6           0.000009875    0.000001422   -0.000002518
     17        6           0.000004386    0.000002409   -0.000004727
     18        6          -0.000003241    0.000018652   -0.000005827
     19        1          -0.000007005    0.000008349    0.000000344
     20        1          -0.000004800    0.000016089   -0.000001309
     21        1           0.000000545    0.000013934   -0.000004614
     22        7           0.000004914    0.000020900   -0.000003384
     23        1          -0.000008638    0.000006429   -0.000007682
     24        1          -0.000000615    0.000008698    0.000005437
     25        1           0.000005230    0.000007739    0.000001560
     26        8           0.000001482    0.000005185   -0.000008012
     27        1           0.000003410    0.000000502   -0.000003698
     28        8          -0.000002203   -0.000007088    0.000018633
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000043176 RMS     0.000011886
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  8 01:26:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000039988 RMS     0.000011122
 Search for a local minimum.
 Step number  25 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11122D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.07D-06 DEPred=-3.41D-06 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 3.51D-02 DXNew= 5.9359D-01 1.0519D-01
 Trust test= 1.19D+00 RLast= 3.51D-02 DXMaxT set to 3.53D-01
 ITU=  1  1  0  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1  1
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00078   0.00108   0.00222   0.00276   0.00295
     Eigenvalues ---    0.00324   0.00372   0.00382   0.00826   0.01053
     Eigenvalues ---    0.01319   0.01430   0.01619   0.01682   0.02035
     Eigenvalues ---    0.02316   0.02732   0.02916   0.03107   0.03202
     Eigenvalues ---    0.03627   0.03975   0.04032   0.04308   0.04454
     Eigenvalues ---    0.04723   0.04775   0.04822   0.04953   0.04984
     Eigenvalues ---    0.05082   0.05399   0.05728   0.06383   0.06888
     Eigenvalues ---    0.07818   0.08066   0.08385   0.09035   0.09638
     Eigenvalues ---    0.11191   0.12804   0.13171   0.13495   0.13976
     Eigenvalues ---    0.15940   0.16143   0.16523   0.16876   0.17813
     Eigenvalues ---    0.19857   0.21199   0.23833   0.25246   0.29541
     Eigenvalues ---    0.30163   0.30708   0.31476   0.33149   0.33848
     Eigenvalues ---    0.34174   0.35908   0.35971   0.36085   0.36269
     Eigenvalues ---    0.36348   0.36937   0.37420   0.47042   0.47082
     Eigenvalues ---    0.48012   0.48166   0.50915   0.51552   0.55203
     Eigenvalues ---    0.56219   0.80825   0.82732
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-1.89637112D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.25D-04 SmlDif=  1.00D-05
 RMS Error=  0.1315131216D-03 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.63992    0.02088    0.45118   -0.09934   -0.01265
 Iteration  1 RMS(Cart)=  0.00187643 RMS(Int)=  0.00001701
 Iteration  2 RMS(Cart)=  0.00000224 RMS(Int)=  0.00001697
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001697
 ITry= 1 IFail=0 DXMaxC= 8.71D-03 DCOld= 1.00D+10 DXMaxT= 3.53D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86702  -0.00004   0.00008  -0.00012  -0.00001   2.86702
    R2        2.45953   0.00000  -0.00001   0.00002   0.00001   2.45954
    R3        2.30494  -0.00001   0.00003  -0.00007  -0.00002   2.30492
    R4        2.87704  -0.00001   0.00004   0.00001   0.00005   2.87709
    R5        2.78000   0.00000   0.00007  -0.00004   0.00004   2.78004
    R6        2.05709   0.00001   0.00003  -0.00004  -0.00001   2.05708
    R7        2.05229   0.00001  -0.00002   0.00003   0.00001   2.05230
    R8        2.04884  -0.00001   0.00001  -0.00001   0.00000   2.04884
    R9        2.05228  -0.00001   0.00001  -0.00002  -0.00001   2.05228
   R10        1.91223  -0.00002  -0.00001  -0.00002  -0.00003   1.91220
   R11        1.90809   0.00000   0.00001  -0.00001  -0.00001   1.90808
   R12        3.86088   0.00002   0.00025   0.00009   0.00031   3.86119
   R13        1.81352   0.00001  -0.00001   0.00000  -0.00001   1.81352
   R14        3.81870   0.00001  -0.00067   0.00023  -0.00046   3.81824
   R15        4.60906  -0.00001   0.00013  -0.00032  -0.00019   4.60887
   R16        3.86993   0.00000  -0.00063   0.00049  -0.00012   3.86980
   R17        3.80973   0.00001   0.00069  -0.00034   0.00037   3.81011
   R18        2.85129   0.00001  -0.00006   0.00010   0.00001   2.85129
   R19        2.45377   0.00000   0.00002   0.00001   0.00002   2.45380
   R20        2.31010   0.00001  -0.00004   0.00003  -0.00002   2.31007
   R21        2.87589   0.00000   0.00000   0.00001   0.00001   2.87589
   R22        4.04218   0.00000  -0.00002   0.00004   0.00002   4.04220
   R23        2.78258  -0.00001  -0.00009   0.00013   0.00003   2.78260
   R24        2.05613   0.00000  -0.00004   0.00004   0.00000   2.05613
   R25        2.05269   0.00000   0.00001  -0.00001   0.00000   2.05270
   R26        2.04939   0.00000   0.00000   0.00000   0.00000   2.04938
   R27        2.04728   0.00000   0.00000   0.00000   0.00000   2.04728
   R28        1.91226   0.00000   0.00001  -0.00002  -0.00001   1.91225
   R29        1.90680   0.00000  -0.00001   0.00001   0.00000   1.90680
   R30        1.82136   0.00000   0.00000   0.00000   0.00000   1.82135
    A1        2.09743   0.00000  -0.00002  -0.00007  -0.00009   2.09733
    A2        2.11397   0.00000   0.00013   0.00002   0.00016   2.11413
    A3        2.07099   0.00000  -0.00012   0.00006  -0.00006   2.07093
    A4        1.99911  -0.00003  -0.00003  -0.00023  -0.00026   1.99885
    A5        1.86880   0.00002   0.00017   0.00003   0.00020   1.86900
    A6        1.82501  -0.00001   0.00001   0.00013   0.00013   1.82514
    A7        1.97742   0.00000  -0.00001  -0.00011  -0.00012   1.97730
    A8        1.91243   0.00002  -0.00019   0.00011  -0.00008   1.91235
    A9        1.87093  -0.00001   0.00006   0.00012   0.00018   1.87111
   A10        1.94651  -0.00002   0.00007  -0.00014  -0.00007   1.94644
   A11        1.90057   0.00002  -0.00012   0.00009  -0.00003   1.90054
   A12        1.95223   0.00000  -0.00004   0.00003  -0.00002   1.95221
   A13        1.89779   0.00000   0.00002   0.00005   0.00007   1.89786
   A14        1.90132   0.00001   0.00010  -0.00008   0.00002   1.90134
   A15        1.86285  -0.00001  -0.00003   0.00007   0.00004   1.86289
   A16        1.92092   0.00000   0.00023  -0.00030  -0.00005   1.92088
   A17        1.91361   0.00000   0.00005  -0.00004   0.00002   1.91363
   A18        1.91702  -0.00001  -0.00002   0.00050   0.00041   1.91744
   A19        1.85661   0.00000  -0.00015   0.00007  -0.00009   1.85652
   A20        1.91709  -0.00001   0.00010  -0.00024  -0.00012   1.91697
   A21        1.93783   0.00002  -0.00021  -0.00001  -0.00020   1.93763
   A22        1.98473   0.00000   0.00012  -0.00007   0.00005   1.98478
   A23        1.99921   0.00001   0.00007   0.00029   0.00030   1.99950
   A24        1.40745  -0.00001   0.00028  -0.00020   0.00013   1.40758
   A25        1.70929   0.00002   0.00038   0.00031   0.00070   1.70999
   A26        1.75943   0.00000  -0.00017   0.00017  -0.00003   1.75940
   A27        2.79457  -0.00003  -0.00078   0.00006  -0.00074   2.79383
   A28        1.73838  -0.00001   0.00013  -0.00003   0.00009   1.73847
   A29        2.80196   0.00001   0.00043  -0.00035   0.00008   2.80204
   A30        1.58936   0.00000  -0.00016  -0.00023  -0.00028   1.58908
   A31        1.73493  -0.00001  -0.00060   0.00035  -0.00025   1.73469
   A32        1.76744   0.00001   0.00055  -0.00050   0.00006   1.76750
   A33        1.41651   0.00001  -0.00015   0.00020  -0.00002   1.41649
   A34        2.00848   0.00000  -0.00003  -0.00003  -0.00004   2.00844
   A35        2.13577   0.00000   0.00001   0.00006   0.00003   2.13579
   A36        2.13842   0.00000   0.00002  -0.00003   0.00001   2.13843
   A37        1.98025   0.00000   0.00006  -0.00011  -0.00005   1.98020
   A38        2.47926   0.00000   0.00006  -0.00012  -0.00005   2.47920
   A39        1.87588   0.00001  -0.00010   0.00018   0.00004   1.87592
   A40        1.82841   0.00000   0.00008  -0.00007   0.00002   1.82842
   A41        1.98279   0.00000   0.00004  -0.00009  -0.00003   1.98276
   A42        1.90651   0.00001  -0.00012   0.00014   0.00002   1.90652
   A43        1.69533   0.00000   0.00003  -0.00010  -0.00005   1.69529
   A44        1.64482   0.00000  -0.00011   0.00016   0.00005   1.64487
   A45        1.88138  -0.00001   0.00006  -0.00005   0.00001   1.88139
   A46        1.93818  -0.00001   0.00005  -0.00006  -0.00001   1.93816
   A47        1.92872   0.00000  -0.00005   0.00004  -0.00001   1.92871
   A48        1.89927   0.00000   0.00000   0.00000   0.00001   1.89928
   A49        1.89699   0.00000   0.00001  -0.00001   0.00000   1.89700
   A50        1.89477   0.00000  -0.00001   0.00001   0.00000   1.89477
   A51        1.95007   0.00000   0.00036  -0.00027   0.00006   1.95013
   A52        1.82418   0.00000  -0.00019   0.00022   0.00004   1.82422
   A53        1.98892   0.00001  -0.00038   0.00031  -0.00007   1.98885
   A54        1.92325   0.00001  -0.00001   0.00000  -0.00001   1.92324
   A55        1.91774  -0.00001   0.00015  -0.00020  -0.00003   1.91770
   A56        1.85460   0.00000   0.00004  -0.00004   0.00001   1.85461
   A57        1.93680   0.00000  -0.00001   0.00001  -0.00001   1.93679
   A58        2.00516  -0.00001  -0.00010   0.00001  -0.00008   2.00508
    D1       -0.67838  -0.00002  -0.00079  -0.00103  -0.00181  -0.68020
    D2       -2.88654  -0.00001  -0.00089  -0.00073  -0.00162  -2.88815
    D3        1.41504  -0.00001  -0.00103  -0.00094  -0.00197   1.41307
    D4        2.50662  -0.00002  -0.00062  -0.00124  -0.00186   2.50476
    D5        0.29847  -0.00002  -0.00072  -0.00095  -0.00167   0.29680
    D6       -1.68314  -0.00001  -0.00086  -0.00115  -0.00202  -1.68516
    D7        0.06332  -0.00002  -0.00005  -0.00011  -0.00016   0.06316
    D8       -3.12063  -0.00001  -0.00021   0.00010  -0.00011  -3.12074
    D9        0.03390   0.00002   0.00001   0.00007   0.00009   0.03399
   D10       -3.06492   0.00001   0.00017  -0.00014   0.00004  -3.06488
   D11       -1.00550   0.00000   0.00055  -0.00033   0.00022  -1.00528
   D12       -3.09984   0.00000   0.00056  -0.00036   0.00020  -3.09964
   D13        1.12873  -0.00001   0.00070  -0.00052   0.00018   1.12891
   D14        1.14532   0.00000   0.00074  -0.00057   0.00018   1.14549
   D15       -0.94902   0.00000   0.00075  -0.00061   0.00015  -0.94887
   D16       -3.00364  -0.00001   0.00089  -0.00076   0.00013  -3.00350
   D17       -3.04952   0.00001   0.00069  -0.00041   0.00027  -3.04925
   D18        1.13932   0.00001   0.00070  -0.00045   0.00025   1.13957
   D19       -0.91529   0.00000   0.00084  -0.00060   0.00023  -0.91506
   D20        1.65054   0.00000   0.00141   0.00103   0.00243   1.65297
   D21       -2.59618   0.00000   0.00139   0.00091   0.00231  -2.59387
   D22       -0.46229   0.00001   0.00114   0.00120   0.00235  -0.45994
   D23       -0.57044   0.00003   0.00133   0.00139   0.00271  -0.56773
   D24        1.46603   0.00003   0.00131   0.00128   0.00259   1.46862
   D25       -2.68326   0.00004   0.00106   0.00156   0.00262  -2.68064
   D26       -2.68236   0.00000   0.00152   0.00124   0.00276  -2.67961
   D27       -0.64590   0.00000   0.00151   0.00113   0.00264  -0.64326
   D28        1.48800   0.00001   0.00126   0.00141   0.00267   1.49067
   D29        0.39729  -0.00001  -0.00091  -0.00100  -0.00191   0.39539
   D30       -1.32176   0.00000  -0.00101  -0.00090  -0.00191  -1.32367
   D31       -3.08837   0.00000  -0.00045  -0.00136  -0.00181  -3.09018
   D32        1.55614   0.00000   0.00109  -0.00245  -0.00138   1.55476
   D33       -1.71784   0.00000  -0.00125  -0.00080  -0.00204  -1.71987
   D34        2.84630   0.00001  -0.00135  -0.00070  -0.00204   2.84426
   D35        1.07969   0.00001  -0.00079  -0.00116  -0.00194   1.07775
   D36       -0.55899   0.00000   0.00074  -0.00224  -0.00151  -0.56050
   D37        2.51674  -0.00001  -0.00101  -0.00072  -0.00173   2.51501
   D38        0.79769   0.00000  -0.00111  -0.00063  -0.00174   0.79595
   D39       -0.96892   0.00001  -0.00055  -0.00109  -0.00164  -0.97056
   D40       -2.60760   0.00000   0.00098  -0.00217  -0.00121  -2.60881
   D41       -0.24727  -0.00001   0.00052   0.00056   0.00107  -0.24620
   D42        1.43780   0.00002   0.00094   0.00085   0.00179   1.43959
   D43       -1.92224   0.00002   0.00010   0.00066   0.00078  -1.92146
   D44       -3.07187   0.00003   0.00148   0.00030   0.00181  -3.07006
   D45       -2.56137   0.00004   0.00138  -0.00065   0.00075  -2.56062
   D46        1.64229   0.00003   0.00132  -0.00064   0.00070   1.64299
   D47       -0.37474   0.00002   0.00158  -0.00089   0.00070  -0.37404
   D48       -0.94722   0.00001   0.00196  -0.00087   0.00108  -0.94614
   D49       -3.02675   0.00000   0.00190  -0.00086   0.00103  -3.02572
   D50        1.23941   0.00000   0.00216  -0.00111   0.00103   1.24044
   D51        1.97606   0.00001   0.00115  -0.00108   0.00008   1.97614
   D52       -0.10347   0.00000   0.00109  -0.00107   0.00003  -0.10344
   D53       -2.12050   0.00000   0.00135  -0.00132   0.00003  -2.12047
   D54        0.22970   0.00000   0.00053  -0.00055  -0.00002   0.22968
   D55       -1.84983  -0.00001   0.00048  -0.00054  -0.00007  -1.84990
   D56        2.41632  -0.00001   0.00073  -0.00079  -0.00006   2.41626
   D57        1.57717   0.00001  -0.00196   0.00147  -0.00045   1.57672
   D58        2.70691   0.00001   0.00002   0.00005   0.00007   2.70698
   D59       -1.83079   0.00000   0.00014  -0.00005   0.00011  -1.83068
   D60       -0.12193  -0.00001  -0.00056   0.00041  -0.00016  -0.12208
   D61       -0.76167  -0.00001  -0.00005  -0.00030  -0.00035  -0.76201
   D62       -0.73496   0.00000  -0.00010  -0.00030  -0.00040  -0.73537
   D63       -2.96888  -0.00001  -0.00006  -0.00024  -0.00031  -2.96918
   D64        1.31632   0.00000  -0.00012  -0.00023  -0.00034   1.31597
   D65        2.41375   0.00000  -0.00010  -0.00024  -0.00036   2.41340
   D66        2.44045   0.00000  -0.00015  -0.00024  -0.00041   2.44004
   D67        0.20654  -0.00001  -0.00011  -0.00019  -0.00031   0.20623
   D68       -1.79145   0.00000  -0.00017  -0.00018  -0.00035  -1.79180
   D69       -3.09571   0.00001  -0.00003   0.00006   0.00003  -3.09568
   D70        0.01200   0.00001   0.00002   0.00001   0.00004   0.01204
   D71       -0.01756   0.00001   0.00052  -0.00022   0.00031  -0.01725
   D72       -3.12282   0.00001   0.00046  -0.00016   0.00030  -3.12252
   D73       -1.08191   0.00000   0.00010  -0.00003   0.00008  -1.08183
   D74        1.02470   0.00000   0.00011  -0.00006   0.00007   1.02476
   D75        1.06765   0.00001   0.00003   0.00005   0.00007   1.06772
   D76       -3.10893   0.00001   0.00005   0.00002   0.00006  -3.10887
   D77       -3.11452   0.00000   0.00004   0.00004   0.00008  -3.11444
   D78       -1.00792   0.00000   0.00006   0.00001   0.00006  -1.00785
   D79       -0.28125   0.00000  -0.00043   0.00057   0.00013  -0.28112
   D80        1.73861   0.00000  -0.00045   0.00067   0.00022   1.73883
   D81       -2.50674   0.00000  -0.00032   0.00052   0.00020  -2.50654
   D82       -2.48697   0.00000  -0.00045   0.00064   0.00019  -2.48679
   D83       -0.46711   0.00000  -0.00047   0.00075   0.00027  -0.46684
   D84        1.57072   0.00000  -0.00033   0.00059   0.00025   1.57098
   D85       -2.91257   0.00000  -0.00045   0.00067   0.00021  -2.91236
   D86       -0.89271   0.00000  -0.00048   0.00078   0.00030  -0.89241
   D87        1.14513   0.00000  -0.00034   0.00062   0.00028   1.14541
   D88        1.68108   0.00000  -0.00036   0.00055   0.00018   1.68125
   D89       -2.58224   0.00000  -0.00039   0.00065   0.00026  -2.58198
   D90       -0.54441   0.00000  -0.00025   0.00050   0.00024  -0.54417
         Item               Value     Threshold  Converged?
 Maximum Force            0.000040     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.008705     0.001800     NO 
 RMS     Displacement     0.001876     0.001200     NO 
 Predicted change in Energy=-5.703221D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  8 01:26:21 2021, MaxMem=  4294967296 cpu:        86.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.478316   -0.616413    0.914096
      2          6           0       -2.854835   -0.058055   -0.445405
      3          6           0       -4.047991   -0.740212   -1.100399
      4          1           0       -3.881245   -1.806732   -1.219531
      5          1           0       -4.209749   -0.301551   -2.078612
      6          1           0       -4.962018   -0.587448   -0.534139
      7          7           0       -1.640682   -0.086321   -1.275623
      8          1           0       -3.091265    0.987531   -0.256151
      9          1           0       -1.617195   -0.934225   -1.827382
     10          1           0       -1.660751    0.680224   -1.932532
     11          8           0       -3.405996   -0.971642    1.755053
     12          1           0       -4.295706   -0.894101    1.403809
     13          8           0       -1.311761   -0.700502    1.260186
     14         29           0        0.016872    0.012152   -0.084945
     15         17           0       -0.093791    2.388357    0.453274
     16          6           0        2.603590   -0.786790    0.466601
     17          6           0        2.717262   -0.628545   -1.029604
     18          6           0        4.006318    0.049440   -1.470876
     19          1           0        4.071366    1.058979   -1.075253
     20          1           0        4.031293    0.095881   -2.554081
     21          1           0        4.867047   -0.513195   -1.129863
     22          7           0        1.500692    0.057827   -1.495522
     23          1           0        2.695387   -1.644572   -1.418290
     24          1           0        1.687155    1.042477   -1.635811
     25          1           0        1.223166   -0.308005   -2.394020
     26          8           0        3.684040   -1.194128    1.060563
     27          1           0        3.534246   -1.313670    2.005136
     28          8           0        1.559828   -0.581820    1.069017
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517160   0.000000
     3  C    2.556833   1.522490   0.000000
     4  H    2.817345   2.170406   1.086030   0.000000
     5  H    3.471787   2.135989   1.084201   1.763946   0.000000
     6  H    2.875239   2.174477   1.086018   1.767622   1.741564
     7  N    2.403643   1.471132   2.500683   2.825435   2.700226
     8  H    2.077937   1.088561   2.147831   3.059425   2.496819
     9  H    2.891061   2.051655   2.544585   2.501334   2.680434
    10  H    3.233105   2.045101   2.899827   3.409386   2.735436
    11  O    1.301532   2.445493   2.935868   3.125921   3.973918
    12  H    1.902587   2.488910   2.521131   2.808306   3.533520
    13  O    1.219714   2.388066   3.613986   3.738314   4.439040
    14  Cu   2.760279   2.895093   4.256795   4.448701   4.683742
    15  Cl   3.863542   3.796830   5.276129   5.894222   5.530566
    16  C    5.104414   5.581865   6.833826   6.777640   7.289386
    17  C    5.547265   5.631609   6.766545   6.705557   7.013617
    18  C    6.941321   6.938197   8.101401   8.106923   8.245987
    19  H    7.047183   7.043915   8.316350   8.454415   8.451901
    20  H    7.410170   7.203400   8.251488   8.246769   8.264308
    21  H    7.625141   7.765507   8.917976   8.843861   9.128698
    22  N    4.700358   4.481829   5.619686   5.702455   5.751372
    23  H    5.767524   5.853931   6.811172   6.581632   7.065453
    24  H    5.158013   4.822646   6.029639   6.268841   6.064319
    25  H    4.973904   4.526552   5.444754   5.447992   5.442067
    26  O    6.191110   6.805549   8.041150   7.925127   8.541839
    27  H    6.150401   6.957160   8.213617   8.101301   8.813106
    28  O    4.041263   4.696494   6.014905   6.028526   6.578308
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439797   0.000000
     8  H    2.461210   2.072842   0.000000
     9  H    3.602856   1.011894   2.887004   0.000000
    10  H    3.802743   1.009715   2.225097   1.618456   0.000000
    11  O    2.794496   3.617336   2.825307   4.004378   4.401456
    12  H    2.072112   3.857592   2.783287   4.197216   4.533504
    13  O    4.069000   2.629778   2.883639   3.111430   3.495947
    14  Cu   5.034942   2.043255   3.262083   2.569414   2.583470
    15  Cl   5.790512   3.392047   3.383850   4.308329   3.326432
    16  C    7.634110   4.641103   6.008490   4.806154   5.108089
    17  C    7.695357   4.398432   6.078562   4.417851   4.657806
    18  C    9.039588   5.652005   7.261629   5.720017   5.720725
    19  H    9.198128   5.829181   7.209668   6.074396   5.808231
    20  H    9.242659   5.817125   7.536998   5.787454   5.755619
    21  H    9.847381   6.523342   8.145567   6.535227   6.684360
    22  N    6.565612   3.152358   4.846283   3.288696   3.251628
    23  H    7.780430   4.609771   6.462497   4.389796   4.964380
    24  H    6.934107   3.532481   4.973910   3.855228   3.380496
    25  H    6.464809   3.082463   4.986302   2.963255   3.083269
    26  O    8.812801   5.919262   7.238655   6.042422   6.406138
    27  H    8.897293   6.248971   7.369283   6.431914   6.816806
    28  O    6.715997   3.998264   5.084447   4.313559   4.579758
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959671   0.000000
    13  O    2.168924   2.993667   0.000000
    14  Cu   4.008674   4.651453   2.020525   0.000000
    15  Cl   4.894376   5.416100   3.416959   2.438909   0.000000
    16  C    6.148935   6.963487   3.995897   2.762901   4.166246
    17  C    6.735452   7.427903   4.634797   2.931720   4.382082
    18  C    8.148105   8.836158   6.025203   4.223491   5.097429
    19  H    8.248939   8.942492   6.126018   4.302961   4.631650
    20  H    8.661495   9.272748   6.612948   4.713726   5.596065
    21  H    8.773605   9.514232   6.627600   4.989192   5.961145
    22  N    5.975084   6.550612   4.009848   2.047812   3.430970
    23  H    6.910123   7.576465   4.911490   3.420086   5.248503
    24  H    6.441648   6.984573   4.518659   2.501320   3.057359
    25  H    6.251748   6.724951   4.464653   2.624780   4.136645
    26  O    7.127442   7.992758   5.024096   4.026838   5.241661
    27  H    6.953163   7.864209   4.941124   4.300949   5.410724
    28  O    5.028122   5.873405   2.880391   2.016221   3.454787
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508838   0.000000
    18  C    2.533919   1.521857   0.000000
    19  H    2.817542   2.164120   1.086240   0.000000
    20  H    3.455715   2.139042   1.084488   1.765246   0.000000
    21  H    2.783306   2.155210   1.083375   1.762902   1.760073
    22  N    2.404098   1.472491   2.505761   2.790572   2.743344
    23  H    2.072928   1.088057   2.142659   3.052897   2.470596
    24  H    2.933634   2.054488   2.528209   2.449277   2.689655
    25  H    3.212158   2.048585   2.953963   3.423454   2.841534
    26  O    1.298494   2.371358   2.838751   3.128613   3.853616
    27  H    1.873716   3.216598   3.763453   3.925144   4.797953
    28  O    1.222439   2.397091   3.582577   3.687538   4.437821
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433965   0.000000
    23  H    2.465626   2.081207   0.000000
    24  H    3.576004   1.011922   2.878208   0.000000
    25  H    3.862390   1.009036   2.214925   1.616777   0.000000
    26  O    2.580919   3.587195   2.706482   4.032417   4.333042
    27  H    3.499334   4.274453   3.540201   4.713774   5.070012
    28  O    3.972088   2.643767   2.933535   3.157634   3.490120
                   26         27         28
    26  O    0.000000
    27  H    0.963819   0.000000
    28  O    2.210717   2.304398   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.70D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.545313    0.930857    0.027543
      2          6           0        2.817551   -0.507337   -0.371530
      3          6           0        3.963325   -0.683253   -1.358562
      4          1           0        3.794570   -0.117210   -2.269923
      5          1           0        4.050129   -1.733820   -1.612071
      6          1           0        4.915595   -0.385294   -0.929802
      7          7           0        1.545830   -1.071239   -0.850036
      8          1           0        3.061079   -1.009508    0.563075
      9          1           0        1.486844   -0.989259   -1.856877
     10          1           0        1.513020   -2.058854   -0.642513
     11          8           0        3.534394    1.754663    0.220014
     12          1           0        4.395398    1.374703    0.032204
     13          8           0        1.407878    1.327866    0.218138
     14         29           0       -0.020244   -0.087465    0.018580
     15         17           0        0.115662   -1.116831    2.225436
     16          6           0       -2.554646    0.995444   -0.175678
     17          6           0       -2.778953   -0.276661   -0.955439
     18          6           0       -4.100944   -0.958838   -0.634467
     19          1           0       -4.142686   -1.257255    0.409142
     20          1           0       -4.205768   -1.841838   -1.255303
     21          1           0       -4.930933   -0.293161   -0.838660
     22          7           0       -1.604006   -1.138494   -0.743372
     23          1           0       -2.779717    0.033866   -1.998243
     24          1           0       -1.806089   -1.837857   -0.040493
     25          1           0       -1.391139   -1.642985   -1.590916
     26          8           0       -3.586077    1.780037   -0.094111
     27          1           0       -3.366534    2.590271    0.379458
     28          8           0       -1.470644    1.282144    0.311251
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9017558      0.2971508      0.2875089
 Leave Link  202 at Thu Jul  8 01:26:21 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.1285497018 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2190
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.79D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.58%
 GePol: Cavity surface area                          =    298.090 Ang**2
 GePol: Cavity volume                                =    306.291 Ang**3
 Leave Link  301 at Thu Jul  8 01:26:21 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  8 01:26:23 2021, MaxMem=  4294967296 cpu:        19.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  8 01:26:23 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000962    0.000064    0.000067 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  8 01:26:48 2021, MaxMem=  4294967296 cpu:       304.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14388300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.02D-14 for   2175.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   1619    458.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   2175.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.28D-12 for   1550   1545.
 E= -2747.58968361566    
 DIIS: error= 1.10D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58968361566     IErMin= 1 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-05 BMatP= 2.92D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=7.17D-05 MaxDP=6.39D-03              OVMax= 5.64D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.88D-05    CP:  1.00D+00
 E= -2747.58969161313     Delta-E=       -0.000007997473 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58969161313     IErMin= 2 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-07 BMatP= 2.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.881D-01 0.109D+01
 Coeff:     -0.881D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.12D-05 MaxDP=1.06D-03 DE=-8.00D-06 OVMax= 1.38D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.95D-06    CP:  1.00D+00  1.12D+00
 E= -2747.58969190381     Delta-E=       -0.000000290677 Rises=F Damp=F
 DIIS: error= 4.42D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58969190381     IErMin= 3 ErrMin= 4.42D-06
 ErrMax= 4.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 6.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-01 0.329D+00 0.708D+00
 Coeff:     -0.375D-01 0.329D+00 0.708D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.57D-06 MaxDP=3.64D-04 DE=-2.91D-07 OVMax= 4.98D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.70D-06    CP:  1.00D+00  1.13D+00  9.00D-01
 E= -2747.58969192962     Delta-E=       -0.000000025813 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58969192962     IErMin= 4 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-03-0.670D-01 0.352D+00 0.715D+00
 Coeff:     -0.186D-03-0.670D-01 0.352D+00 0.715D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.43D-04 DE=-2.58D-08 OVMax= 2.21D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.47D-07    CP:  1.00D+00  1.13D+00  1.00D+00  8.44D-01
 E= -2747.58969194037     Delta-E=       -0.000000010746 Rises=F Damp=F
 DIIS: error= 8.51D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58969194037     IErMin= 5 ErrMin= 8.51D-07
 ErrMax= 8.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 4.56D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-02-0.418D-01 0.117D+00 0.295D+00 0.628D+00
 Coeff:      0.143D-02-0.418D-01 0.117D+00 0.295D+00 0.628D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.53D-07 MaxDP=3.28D-05 DE=-1.07D-08 OVMax= 1.45D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.49D-07    CP:  1.00D+00  1.14D+00  1.04D+00  8.70D-01  9.61D-01
 E= -2747.58969194174     Delta-E=       -0.000000001377 Rises=F Damp=F
 DIIS: error= 8.01D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58969194174     IErMin= 6 ErrMin= 8.01D-07
 ErrMax= 8.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-10 BMatP= 2.71D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-03 0.249D-02-0.469D-01-0.766D-01 0.188D+00 0.933D+00
 Coeff:      0.478D-03 0.249D-02-0.469D-01-0.766D-01 0.188D+00 0.933D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.95D-07 MaxDP=4.12D-05 DE=-1.38D-09 OVMax= 2.25D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.27D-07    CP:  1.00D+00  1.14D+00  1.05D+00  9.01D-01  1.19D+00
                    CP:  1.55D+00
 E= -2747.58969194332     Delta-E=       -0.000000001578 Rises=F Damp=F
 DIIS: error= 7.21D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58969194332     IErMin= 7 ErrMin= 7.21D-07
 ErrMax= 7.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 9.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.515D-03 0.149D-01-0.396D-01-0.966D-01-0.213D+00-0.511D-01
 Coeff-Com:  0.139D+01
 Coeff:     -0.515D-03 0.149D-01-0.396D-01-0.966D-01-0.213D+00-0.511D-01
 Coeff:      0.139D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.47D-07 MaxDP=6.16D-05 DE=-1.58D-09 OVMax= 3.39D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.92D-07    CP:  1.00D+00  1.14D+00  1.06D+00  9.45D-01  1.47D+00
                    CP:  2.50D+00  2.18D+00
 E= -2747.58969194516     Delta-E=       -0.000000001840 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58969194516     IErMin= 8 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-10 BMatP= 6.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-03-0.170D-02 0.366D-01 0.635D-01-0.135D+00-0.795D+00
 Coeff-Com: -0.281D-01 0.186D+01
 Coeff:     -0.402D-03-0.170D-02 0.366D-01 0.635D-01-0.135D+00-0.795D+00
 Coeff:     -0.281D-01 0.186D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.33D-07 MaxDP=1.07D-04 DE=-1.84D-09 OVMax= 5.93D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.11D-07    CP:  1.00D+00  1.14D+00  1.08D+00  1.01D+00  1.94D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -2747.58969194771     Delta-E=       -0.000000002547 Rises=F Damp=F
 DIIS: error= 4.47D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58969194771     IErMin= 9 ErrMin= 4.47D-07
 ErrMax= 4.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 4.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-03-0.218D-01 0.810D-01 0.182D+00 0.190D+00-0.577D+00
 Coeff-Com: -0.187D+01 0.144D+01 0.158D+01
 Coeff:      0.384D-03-0.218D-01 0.810D-01 0.182D+00 0.190D+00-0.577D+00
 Coeff:     -0.187D+01 0.144D+01 0.158D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=1.77D-04 DE=-2.55D-09 OVMax= 9.97D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.31D-07    CP:  1.00D+00  1.14D+00  1.11D+00  1.12D+00  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58969195010     Delta-E=       -0.000000002396 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58969195010     IErMin=10 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 2.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.356D-03-0.115D-01 0.310D-01 0.774D-01 0.155D+00-0.407D-01
 Coeff-Com: -0.105D+01 0.177D+00 0.862D+00 0.797D+00
 Coeff:      0.356D-03-0.115D-01 0.310D-01 0.774D-01 0.155D+00-0.407D-01
 Coeff:     -0.105D+01 0.177D+00 0.862D+00 0.797D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.32D-07 MaxDP=6.77D-05 DE=-2.40D-09 OVMax= 3.92D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.32D-07    CP:  1.00D+00  1.14D+00  1.12D+00  1.17D+00  2.90D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
 E= -2747.58969195030     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58969195030     IErMin=11 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 8.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.452D-04 0.789D-03-0.757D-02-0.137D-01 0.145D-01 0.127D+00
 Coeff-Com:  0.612D-01-0.295D+00-0.665D-01 0.349D+00 0.831D+00
 Coeff:      0.452D-04 0.789D-03-0.757D-02-0.137D-01 0.145D-01 0.127D+00
 Coeff:      0.612D-01-0.295D+00-0.665D-01 0.349D+00 0.831D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=1.68D-05 DE=-1.94D-10 OVMax= 1.10D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.94D-08    CP:  1.00D+00  1.14D+00  1.12D+00  1.19D+00  2.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.19D+00
 E= -2747.58969195041     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58969195041     IErMin=12 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.429D-04 0.230D-02-0.834D-02-0.187D-01-0.194D-01 0.572D-01
 Coeff-Com:  0.198D+00-0.146D+00-0.172D+00 0.782D-02 0.336D+00 0.764D+00
 Coeff:     -0.429D-04 0.230D-02-0.834D-02-0.187D-01-0.194D-01 0.572D-01
 Coeff:      0.198D+00-0.146D+00-0.172D+00 0.782D-02 0.336D+00 0.764D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.33D-08 MaxDP=5.56D-06 DE=-1.11D-10 OVMax= 3.13D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  1.00D+00  1.14D+00  1.12D+00  1.19D+00  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.26D+00  1.35D+00
 E= -2747.58969195037     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 6.21D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.58969195041     IErMin=13 ErrMin= 6.21D-08
 ErrMax= 6.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-12 BMatP= 7.82D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.213D-04-0.557D-03 0.455D-02 0.847D-02-0.501D-02-0.698D-01
 Coeff-Com: -0.465D-01 0.163D+00 0.437D-01-0.170D+00-0.469D+00-0.577D-01
 Coeff-Com:  0.160D+01
 Coeff:     -0.213D-04-0.557D-03 0.455D-02 0.847D-02-0.501D-02-0.698D-01
 Coeff:     -0.465D-01 0.163D+00 0.437D-01-0.170D+00-0.469D+00-0.577D-01
 Coeff:      0.160D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.53D-08 MaxDP=9.12D-06 DE= 4.27D-11 OVMax= 3.19D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.07D-08    CP:  1.00D+00  1.14D+00  1.12D+00  1.19D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.30D+00  2.20D+00  2.55D+00
 E= -2747.58969195041     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 4.86D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.58969195041     IErMin=14 ErrMin= 4.86D-08
 ErrMax= 4.86D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-12 BMatP= 5.12D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-04-0.282D-02 0.112D-01 0.245D-01 0.203D-01-0.916D-01
 Coeff-Com: -0.246D+00 0.234D+00 0.212D+00-0.756D-01-0.591D+00-0.862D+00
 Coeff-Com:  0.716D+00 0.165D+01
 Coeff:      0.387D-04-0.282D-02 0.112D-01 0.245D-01 0.203D-01-0.916D-01
 Coeff:     -0.246D+00 0.234D+00 0.212D+00-0.756D-01-0.591D+00-0.862D+00
 Coeff:      0.716D+00 0.165D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.17D-07 MaxDP=1.49D-05 DE=-4.18D-11 OVMax= 5.44D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.42D-08    CP:  1.00D+00  1.14D+00  1.12D+00  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.37D+00  3.00D+00  3.00D+00  2.93D+00
 E= -2747.58969195054     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58969195054     IErMin=15 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 3.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-04-0.131D-02 0.351D-02 0.880D-02 0.162D-01-0.366D-02
 Coeff-Com: -0.117D+00 0.206D-01 0.103D+00 0.725D-01-0.160D-01-0.529D+00
 Coeff-Com: -0.682D+00 0.103D+01 0.110D+01
 Coeff:      0.382D-04-0.131D-02 0.351D-02 0.880D-02 0.162D-01-0.366D-02
 Coeff:     -0.117D+00 0.206D-01 0.103D+00 0.725D-01-0.160D-01-0.529D+00
 Coeff:     -0.682D+00 0.103D+01 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.26D-05 DE=-1.36D-10 OVMax= 4.79D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.70D-08    CP:  1.00D+00  1.14D+00  1.11D+00  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.41D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
 E= -2747.58969195055     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 9.53D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58969195055     IErMin=16 ErrMin= 9.53D-09
 ErrMax= 9.53D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-05 0.793D-03-0.364D-02-0.757D-02-0.327D-02 0.380D-01
 Coeff-Com:  0.661D-01-0.944D-01-0.516D-01 0.456D-01 0.255D+00 0.170D+00
 Coeff-Com: -0.459D+00-0.391D+00 0.329D+00 0.111D+01
 Coeff:     -0.511D-05 0.793D-03-0.364D-02-0.757D-02-0.327D-02 0.380D-01
 Coeff:      0.661D-01-0.944D-01-0.516D-01 0.456D-01 0.255D+00 0.170D+00
 Coeff:     -0.459D+00-0.391D+00 0.329D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.57D-08 MaxDP=5.50D-06 DE=-4.55D-12 OVMax= 2.14D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.79D-09    CP:  1.00D+00  1.14D+00  1.11D+00  1.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.38D+00
 E= -2747.58969195057     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 2.46D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58969195057     IErMin=17 ErrMin= 2.46D-09
 ErrMax= 2.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 3.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.491D-05 0.303D-03-0.114D-02-0.247D-02-0.238D-02 0.800D-02
 Coeff-Com:  0.261D-01-0.219D-01-0.209D-01 0.101D-02 0.583D-01 0.829D-01
 Coeff-Com: -0.251D-01-0.185D+00-0.367D-01 0.222D+00 0.897D+00
 Coeff:     -0.491D-05 0.303D-03-0.114D-02-0.247D-02-0.238D-02 0.800D-02
 Coeff:      0.261D-01-0.219D-01-0.209D-01 0.101D-02 0.583D-01 0.829D-01
 Coeff:     -0.251D-01-0.185D+00-0.367D-01 0.222D+00 0.897D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.61D-09 MaxDP=6.83D-07 DE=-1.82D-11 OVMax= 2.41D-07

 Error on total polarization charges =  0.01492
 SCF Done:  E(UBHandHLYP) =  -2747.58969195     A.U. after   17 cycles
            NFock= 17  Conv=0.56D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169655942D+03 PE=-9.635429194642D+03 EE= 2.584541297048D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  8 01:30:13 2021, MaxMem=  4294967296 cpu:      2882.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14150364D+03


 **** Warning!!: The largest beta MO coefficient is  0.14361281D+03

 Leave Link  801 at Thu Jul  8 01:30:13 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  8 01:30:14 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  8 01:30:15 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  8 01:35:42 2021, MaxMem=  4294967296 cpu:      4446.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.05D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.77D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-03 3.97D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-05 7.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.39D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.59D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-11 2.95D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.46D-13 1.79D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.72D-15 5.68D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-15 3.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.15 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  8 01:56:45 2021, MaxMem=  4294967296 cpu:     17713.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Thu Jul  8 01:57:00 2021, MaxMem=  4294967296 cpu:       204.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  8 01:57:00 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  8 02:00:56 2021, MaxMem=  4294967296 cpu:      3249.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.74576582D-01-8.68618197D-01-5.53260756D+00
 Polarizability= 1.82878267D+02-1.17455239D+00 1.46474432D+02
                 1.65958774D+00 3.95921249D+00 1.39084793D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000007834    0.000002141   -0.000016528
      2        6           0.000004368   -0.000009044   -0.000011192
      3        6           0.000011661   -0.000021485    0.000012263
      4        1           0.000011841   -0.000016316    0.000003351
      5        1          -0.000006887   -0.000014361    0.000006139
      6        1           0.000003058   -0.000017251   -0.000000777
      7        7          -0.000003194   -0.000031752   -0.000000090
      8        1          -0.000007079   -0.000003626    0.000017702
      9        1          -0.000009842    0.000002929    0.000006451
     10        1          -0.000007788    0.000002931    0.000003326
     11        8           0.000008990   -0.000015757    0.000002617
     12        1          -0.000004535   -0.000001151    0.000006203
     13        8          -0.000013374   -0.000002175    0.000001059
     14       29           0.000014932    0.000018447   -0.000009985
     15       17          -0.000005332   -0.000005471    0.000006163
     16        6           0.000008368   -0.000000887   -0.000002296
     17        6           0.000002481    0.000004589   -0.000005146
     18        6          -0.000003442    0.000016948   -0.000004162
     19        1          -0.000005708    0.000009466   -0.000000407
     20        1          -0.000004421    0.000016301   -0.000001379
     21        1           0.000000289    0.000014435   -0.000004677
     22        7           0.000004105    0.000016711   -0.000004584
     23        1          -0.000006230    0.000005887   -0.000008289
     24        1          -0.000000798    0.000012021    0.000006274
     25        1           0.000011848    0.000012732   -0.000003117
     26        8           0.000001996    0.000005373   -0.000007573
     27        1           0.000003848    0.000002079   -0.000004197
     28        8          -0.000001323   -0.000003714    0.000012849
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000031752 RMS     0.000009538
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  8 02:00:56 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000031003 RMS     0.000008305
 Search for a local minimum.
 Step number  26 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .83050D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.20D-07 DEPred=-5.70D-07 R= 7.37D-01
 Trust test= 7.37D-01 RLast= 1.16D-02 DXMaxT set to 3.53D-01
 ITU=  0  1  1  0  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1  1
 ITU=  1  1  0  0  1  0
     Eigenvalues ---    0.00083   0.00118   0.00232   0.00278   0.00300
     Eigenvalues ---    0.00325   0.00380   0.00384   0.00847   0.01055
     Eigenvalues ---    0.01322   0.01423   0.01622   0.01687   0.02034
     Eigenvalues ---    0.02320   0.02734   0.02916   0.03135   0.03206
     Eigenvalues ---    0.03626   0.03981   0.04032   0.04311   0.04456
     Eigenvalues ---    0.04726   0.04777   0.04829   0.04958   0.04988
     Eigenvalues ---    0.05088   0.05404   0.05731   0.06389   0.06892
     Eigenvalues ---    0.07824   0.08071   0.08386   0.09037   0.09657
     Eigenvalues ---    0.11193   0.12813   0.13177   0.13484   0.13976
     Eigenvalues ---    0.15936   0.16166   0.16529   0.16820   0.17817
     Eigenvalues ---    0.19857   0.21207   0.23840   0.25246   0.29518
     Eigenvalues ---    0.30155   0.30708   0.31462   0.33149   0.33851
     Eigenvalues ---    0.34181   0.35907   0.35974   0.36092   0.36278
     Eigenvalues ---    0.36349   0.36946   0.37420   0.47044   0.47095
     Eigenvalues ---    0.48011   0.48168   0.50905   0.51548   0.55202
     Eigenvalues ---    0.56225   0.80828   0.82745
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-9.60952156D-08.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  5.51D-06 SmlDif=  1.00D-05
 RMS Error=  0.8802102839D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.85070   -0.71008   -0.23555    0.13518   -0.04025
 Iteration  1 RMS(Cart)=  0.00363611 RMS(Int)=  0.00000426
 Iteration  2 RMS(Cart)=  0.00000765 RMS(Int)=  0.00000132
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000132
 ITry= 1 IFail=0 DXMaxC= 1.58D-02 DCOld= 1.00D+10 DXMaxT= 3.53D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86702  -0.00003  -0.00004  -0.00001  -0.00005   2.86697
    R2        2.45954   0.00000   0.00000   0.00000   0.00000   2.45954
    R3        2.30492  -0.00001   0.00000  -0.00003  -0.00002   2.30490
    R4        2.87709  -0.00001   0.00006   0.00003   0.00009   2.87718
    R5        2.78004   0.00000   0.00003   0.00000   0.00003   2.78006
    R6        2.05708   0.00001   0.00001  -0.00002  -0.00001   2.05707
    R7        2.05230   0.00001   0.00001  -0.00001   0.00000   2.05230
    R8        2.04884   0.00000   0.00000   0.00000   0.00000   2.04884
    R9        2.05228   0.00000  -0.00002   0.00000  -0.00002   2.05226
   R10        1.91220  -0.00001  -0.00002   0.00000  -0.00002   1.91218
   R11        1.90808   0.00000   0.00000  -0.00001  -0.00001   1.90807
   R12        3.86119   0.00002   0.00070   0.00006   0.00075   3.86195
   R13        1.81352   0.00001   0.00000  -0.00001  -0.00001   1.81350
   R14        3.81824   0.00001  -0.00092  -0.00002  -0.00094   3.81730
   R15        4.60887   0.00000  -0.00030   0.00008  -0.00021   4.60866
   R16        3.86980   0.00001  -0.00059   0.00027  -0.00032   3.86948
   R17        3.81011   0.00001   0.00112  -0.00021   0.00091   3.81102
   R18        2.85129   0.00000  -0.00001   0.00005   0.00004   2.85133
   R19        2.45380   0.00000   0.00004   0.00000   0.00003   2.45383
   R20        2.31007   0.00001  -0.00004   0.00001  -0.00003   2.31004
   R21        2.87589   0.00000   0.00000  -0.00001  -0.00002   2.87588
   R22        4.04220   0.00000   0.00000   0.00001   0.00001   4.04222
   R23        2.78260  -0.00001  -0.00002   0.00005   0.00003   2.78263
   R24        2.05613   0.00000  -0.00001   0.00003   0.00002   2.05615
   R25        2.05270   0.00000   0.00001   0.00000   0.00000   2.05270
   R26        2.04938   0.00000   0.00000   0.00000   0.00000   2.04938
   R27        2.04728   0.00000   0.00000   0.00000   0.00000   2.04729
   R28        1.91225   0.00001   0.00001   0.00001   0.00002   1.91228
   R29        1.90680   0.00000   0.00000   0.00001   0.00001   1.90681
   R30        1.82135   0.00000   0.00000   0.00000   0.00000   1.82135
    A1        2.09733   0.00000  -0.00007  -0.00004  -0.00011   2.09723
    A2        2.11413   0.00000   0.00020   0.00001   0.00021   2.11434
    A3        2.07093   0.00000  -0.00012   0.00002  -0.00010   2.07083
    A4        1.99885  -0.00002  -0.00037   0.00000  -0.00037   1.99848
    A5        1.86900   0.00001   0.00021   0.00003   0.00024   1.86924
    A6        1.82514   0.00000   0.00019   0.00003   0.00023   1.82537
    A7        1.97730   0.00000  -0.00015  -0.00003  -0.00018   1.97711
    A8        1.91235   0.00002  -0.00007  -0.00004  -0.00012   1.91223
    A9        1.87111   0.00000   0.00027   0.00001   0.00028   1.87139
   A10        1.94644  -0.00001  -0.00009  -0.00002  -0.00011   1.94633
   A11        1.90054   0.00001  -0.00003  -0.00004  -0.00007   1.90047
   A12        1.95221   0.00001   0.00002  -0.00001   0.00001   1.95222
   A13        1.89786   0.00000   0.00007   0.00003   0.00010   1.89796
   A14        1.90134   0.00000   0.00002  -0.00001   0.00001   1.90135
   A15        1.86289  -0.00001   0.00002   0.00004   0.00007   1.86296
   A16        1.92088   0.00000  -0.00002  -0.00007  -0.00009   1.92079
   A17        1.91363   0.00000   0.00004  -0.00003   0.00001   1.91365
   A18        1.91744   0.00000   0.00044   0.00015   0.00058   1.91802
   A19        1.85652   0.00000  -0.00012   0.00000  -0.00012   1.85640
   A20        1.91697   0.00000  -0.00031  -0.00011  -0.00041   1.91656
   A21        1.93763   0.00001  -0.00004   0.00004   0.00000   1.93763
   A22        1.98478   0.00000   0.00011  -0.00001   0.00009   1.98487
   A23        1.99950   0.00001   0.00047   0.00010   0.00056   2.00006
   A24        1.40758  -0.00001   0.00014  -0.00005   0.00009   1.40767
   A25        1.70999   0.00002   0.00163   0.00000   0.00163   1.71162
   A26        1.75940   0.00001   0.00009   0.00026   0.00036   1.75975
   A27        2.79383  -0.00003  -0.00233   0.00027  -0.00206   2.79177
   A28        1.73847   0.00000  -0.00027   0.00004  -0.00022   1.73825
   A29        2.80204   0.00001   0.00114  -0.00002   0.00111   2.80316
   A30        1.58908   0.00000  -0.00044  -0.00012  -0.00055   1.58853
   A31        1.73469  -0.00001  -0.00103  -0.00007  -0.00110   1.73359
   A32        1.76750   0.00001   0.00079  -0.00035   0.00044   1.76794
   A33        1.41649   0.00000  -0.00016   0.00003  -0.00013   1.41636
   A34        2.00844   0.00000  -0.00007   0.00006   0.00000   2.00844
   A35        2.13579   0.00000   0.00002  -0.00005  -0.00003   2.13576
   A36        2.13843   0.00000   0.00005  -0.00002   0.00003   2.13847
   A37        1.98020   0.00000   0.00000   0.00005   0.00005   1.98026
   A38        2.47920   0.00000   0.00000   0.00005   0.00005   2.47925
   A39        1.87592   0.00001  -0.00005   0.00001  -0.00004   1.87588
   A40        1.82842   0.00000   0.00009  -0.00009   0.00000   1.82842
   A41        1.98276   0.00000  -0.00002   0.00006   0.00004   1.98280
   A42        1.90652   0.00000   0.00001   0.00002   0.00002   1.90655
   A43        1.69529   0.00000  -0.00008   0.00006  -0.00002   1.69527
   A44        1.64487   0.00000   0.00005   0.00001   0.00006   1.64493
   A45        1.88139  -0.00001  -0.00002  -0.00007  -0.00009   1.88131
   A46        1.93816   0.00000   0.00001   0.00003   0.00004   1.93820
   A47        1.92871   0.00000  -0.00002  -0.00001  -0.00003   1.92868
   A48        1.89928   0.00000   0.00000  -0.00001  -0.00001   1.89927
   A49        1.89700   0.00000   0.00001  -0.00002  -0.00001   1.89699
   A50        1.89477   0.00000   0.00000  -0.00001  -0.00001   1.89476
   A51        1.95013   0.00000   0.00016  -0.00020  -0.00004   1.95009
   A52        1.82422   0.00000  -0.00019  -0.00006  -0.00025   1.82397
   A53        1.98885   0.00001   0.00000   0.00036   0.00036   1.98921
   A54        1.92324   0.00001   0.00001  -0.00001  -0.00001   1.92323
   A55        1.91770  -0.00001   0.00001  -0.00008  -0.00008   1.91763
   A56        1.85461   0.00000   0.00000   0.00001   0.00000   1.85461
   A57        1.93679   0.00000  -0.00002  -0.00001  -0.00003   1.93676
   A58        2.00508   0.00000  -0.00028   0.00004  -0.00024   2.00484
    D1       -0.68020  -0.00001  -0.00219  -0.00076  -0.00295  -0.68314
    D2       -2.88815  -0.00001  -0.00188  -0.00075  -0.00263  -2.89079
    D3        1.41307  -0.00001  -0.00236  -0.00079  -0.00315   1.40992
    D4        2.50476  -0.00002  -0.00235  -0.00070  -0.00304   2.50172
    D5        0.29680  -0.00001  -0.00204  -0.00068  -0.00273   0.29408
    D6       -1.68516  -0.00001  -0.00252  -0.00072  -0.00324  -1.68840
    D7        0.06316  -0.00001  -0.00043   0.00011  -0.00032   0.06284
    D8       -3.12074  -0.00001  -0.00027   0.00005  -0.00022  -3.12096
    D9        0.03399   0.00001   0.00016   0.00041   0.00057   0.03456
   D10       -3.06488   0.00001   0.00000   0.00047   0.00047  -3.06440
   D11       -1.00528   0.00000   0.00040  -0.00001   0.00039  -1.00488
   D12       -3.09964   0.00000   0.00040  -0.00002   0.00038  -3.09926
   D13        1.12891   0.00000   0.00038  -0.00004   0.00033   1.12925
   D14        1.14549   0.00000   0.00026   0.00002   0.00027   1.14577
   D15       -0.94887   0.00000   0.00025   0.00001   0.00026  -0.94862
   D16       -3.00350  -0.00001   0.00023  -0.00002   0.00021  -3.00329
   D17       -3.04925   0.00001   0.00045  -0.00002   0.00042  -3.04882
   D18        1.13957   0.00001   0.00044  -0.00003   0.00041   1.13998
   D19       -0.91506   0.00000   0.00042  -0.00006   0.00036  -0.91469
   D20        1.65297   0.00000   0.00277   0.00049   0.00326   1.65623
   D21       -2.59387   0.00000   0.00263   0.00044   0.00307  -2.59080
   D22       -0.45994   0.00001   0.00289   0.00057   0.00346  -0.45648
   D23       -0.56773   0.00002   0.00320   0.00049   0.00368  -0.56404
   D24        1.46862   0.00002   0.00306   0.00043   0.00349   1.47211
   D25       -2.68064   0.00002   0.00332   0.00056   0.00388  -2.67676
   D26       -2.67961   0.00000   0.00320   0.00055   0.00375  -2.67585
   D27       -0.64326   0.00000   0.00307   0.00050   0.00356  -0.63970
   D28        1.49067   0.00000   0.00332   0.00063   0.00395   1.49462
   D29        0.39539  -0.00001  -0.00231  -0.00034  -0.00265   0.39273
   D30       -1.32367   0.00000  -0.00182  -0.00038  -0.00220  -1.32587
   D31       -3.09018   0.00001  -0.00114  -0.00035  -0.00149  -3.09167
   D32        1.55476   0.00000  -0.00005  -0.00127  -0.00132   1.55344
   D33       -1.71987   0.00000  -0.00236  -0.00028  -0.00265  -1.72252
   D34        2.84426   0.00001  -0.00187  -0.00032  -0.00219   2.84206
   D35        1.07775   0.00001  -0.00119  -0.00029  -0.00148   1.07627
   D36       -0.56050   0.00000  -0.00010  -0.00121  -0.00131  -0.56181
   D37        2.51501  -0.00001  -0.00200  -0.00024  -0.00224   2.51276
   D38        0.79595   0.00000  -0.00151  -0.00028  -0.00179   0.79416
   D39       -0.97056   0.00001  -0.00082  -0.00026  -0.00108  -0.97164
   D40       -2.60881   0.00000   0.00027  -0.00118  -0.00091  -2.60972
   D41       -0.24620  -0.00001   0.00127  -0.00002   0.00125  -0.24495
   D42        1.43959   0.00001   0.00299  -0.00003   0.00296   1.44255
   D43       -1.92146   0.00001   0.00042  -0.00066  -0.00024  -1.92170
   D44       -3.07006   0.00002   0.00370  -0.00040   0.00330  -3.06676
   D45       -2.56062   0.00003   0.00358   0.00005   0.00363  -2.55699
   D46        1.64299   0.00002   0.00360   0.00021   0.00381   1.64679
   D47       -0.37404   0.00002   0.00372   0.00006   0.00378  -0.37026
   D48       -0.94614   0.00001   0.00464   0.00063   0.00527  -0.94087
   D49       -3.02572   0.00000   0.00466   0.00079   0.00545  -3.02027
   D50        1.24044   0.00000   0.00478   0.00064   0.00543   1.24587
   D51        1.97614   0.00001   0.00210   0.00001   0.00211   1.97825
   D52       -0.10344   0.00000   0.00212   0.00017   0.00229  -0.10116
   D53       -2.12047   0.00000   0.00224   0.00002   0.00226  -2.11821
   D54        0.22968   0.00000   0.00119   0.00035   0.00154   0.23122
   D55       -1.84990  -0.00001   0.00121   0.00051   0.00172  -1.84818
   D56        2.41626  -0.00001   0.00133   0.00036   0.00169   2.41795
   D57        1.57672   0.00001  -0.00187   0.00091  -0.00096   1.57576
   D58        2.70698   0.00001   0.00027   0.00002   0.00028   2.70726
   D59       -1.83068   0.00000  -0.00005   0.00002  -0.00003  -1.83071
   D60       -0.12208  -0.00001  -0.00124   0.00000  -0.00124  -0.12332
   D61       -0.76201   0.00000  -0.00011   0.00079   0.00068  -0.76133
   D62       -0.73537   0.00000  -0.00029   0.00087   0.00058  -0.73479
   D63       -2.96918  -0.00001  -0.00004   0.00066   0.00062  -2.96856
   D64        1.31597   0.00000  -0.00004   0.00078   0.00074   1.31671
   D65        2.41340   0.00000  -0.00015   0.00082   0.00067   2.41407
   D66        2.44004   0.00000  -0.00034   0.00090   0.00056   2.44061
   D67        0.20623  -0.00001  -0.00009   0.00070   0.00061   0.20683
   D68       -1.79180   0.00000  -0.00009   0.00082   0.00073  -1.79107
   D69       -3.09568   0.00000   0.00003  -0.00001   0.00002  -3.09566
   D70        0.01204   0.00000   0.00008  -0.00004   0.00003   0.01207
   D71       -0.01725   0.00001   0.00108  -0.00040   0.00068  -0.01657
   D72       -3.12252   0.00001   0.00103  -0.00036   0.00067  -3.12185
   D73       -1.08183   0.00000   0.00024  -0.00008   0.00016  -1.08167
   D74        1.02476   0.00000   0.00025  -0.00009   0.00016   1.02492
   D75        1.06772   0.00001   0.00016   0.00002   0.00018   1.06791
   D76       -3.10887   0.00001   0.00017   0.00001   0.00018  -3.10869
   D77       -3.11444   0.00000   0.00013  -0.00001   0.00012  -3.11433
   D78       -1.00785   0.00000   0.00013  -0.00002   0.00011  -1.00774
   D79       -0.28112   0.00000  -0.00100  -0.00058  -0.00158  -0.28271
   D80        1.73883   0.00000  -0.00113  -0.00079  -0.00192   1.73691
   D81       -2.50654   0.00000  -0.00113  -0.00084  -0.00197  -2.50851
   D82       -2.48679   0.00000  -0.00095  -0.00070  -0.00165  -2.48844
   D83       -0.46684   0.00000  -0.00108  -0.00091  -0.00199  -0.46883
   D84        1.57098   0.00000  -0.00108  -0.00096  -0.00204   1.56894
   D85       -2.91236   0.00000  -0.00090  -0.00070  -0.00160  -2.91396
   D86       -0.89241   0.00000  -0.00103  -0.00091  -0.00194  -0.89435
   D87        1.14541   0.00000  -0.00103  -0.00096  -0.00199   1.14342
   D88        1.68125   0.00000  -0.00093  -0.00072  -0.00165   1.67960
   D89       -2.58198   0.00000  -0.00106  -0.00092  -0.00199  -2.58397
   D90       -0.54417   0.00000  -0.00106  -0.00098  -0.00203  -0.54620
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.015824     0.001800     NO 
 RMS     Displacement     0.003637     0.001200     NO 
 Predicted change in Energy=-6.052934D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  8 02:01:01 2021, MaxMem=  4294967296 cpu:        61.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.478409   -0.613036    0.914585
      2          6           0       -2.855780   -0.058187   -0.446088
      3          6           0       -4.046043   -0.745988   -1.100556
      4          1           0       -3.875314   -1.812148   -1.217245
      5          1           0       -4.208561   -0.309925   -2.079806
      6          1           0       -4.961028   -0.595327   -0.535295
      7          7           0       -1.641120   -0.083718   -1.275680
      8          1           0       -3.096330    0.986822   -0.258896
      9          1           0       -1.616133   -0.931004   -1.828299
     10          1           0       -1.662065    0.683393   -1.931893
     11          8           0       -3.405647   -0.967126    1.756511
     12          1           0       -4.295521   -0.890944    1.405403
     13          8           0       -1.311770   -0.695444    1.260750
     14         29           0        0.016663    0.015567   -0.084705
     15         17           0       -0.090949    2.391596    0.454397
     16          6           0        2.602388   -0.787972    0.465993
     17          6           0        2.715932   -0.628016   -1.030060
     18          6           0        4.006542    0.047224   -1.470971
     19          1           0        4.074462    1.056019   -1.073935
     20          1           0        4.031149    0.095158   -2.554118
     21          1           0        4.865939   -0.518180   -1.131173
     22          7           0        1.500895    0.062047   -1.494575
     23          1           0        2.691236   -1.643469   -1.420101
     24          1           0        1.689313    1.046759   -1.631875
     25          1           0        1.223213   -0.300634   -2.394308
     26          8           0        3.682246   -1.198135    1.059124
     27          1           0        3.532463   -1.318617    2.003580
     28          8           0        1.559191   -0.581774    1.068935
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517134   0.000000
     3  C    2.556550   1.522540   0.000000
     4  H    2.816720   2.170372   1.086030   0.000000
     5  H    3.471553   2.135983   1.084202   1.764013   0.000000
     6  H    2.875041   2.174522   1.086009   1.767621   1.741601
     7  N    2.403849   1.471147   2.500585   2.825334   2.699914
     8  H    2.078083   1.088554   2.147785   3.059328   2.496863
     9  H    2.892756   2.051594   2.543286   2.500741   2.677625
    10  H    3.232581   2.045119   2.901311   3.411294   2.737371
    11  O    1.301534   2.445397   2.936297   3.126959   3.974156
    12  H    1.902638   2.488848   2.522515   2.811312   3.534378
    13  O    1.219700   2.388171   3.613111   3.736208   4.438393
    14  Cu   2.760273   2.896025   4.256466   4.446423   4.683897
    15  Cl   3.865171   3.802183   5.282526   5.898073   5.538512
    16  C    5.103561   5.581763   6.830628   6.770735   7.286882
    17  C    5.546444   5.631136   6.763371   6.699383   7.010830
    18  C    6.941283   6.939233   8.100032   8.102179   8.245371
    19  H    7.048409   7.047261   8.318085   8.452565   8.454942
    20  H    7.409979   7.203964   8.249934   8.242404   8.263285
    21  H    7.624537   7.765686   8.914946   8.836927   9.126325
    22  N    4.700495   4.482677   5.619315   5.700276   5.751412
    23  H    5.765222   5.850744   6.804301   6.571848   7.058381
    24  H    5.158419   4.825439   6.032458   6.269796   6.068455
    25  H    4.974774   4.526867   5.444006   5.446571   5.440879
    26  O    6.190065   6.805213   8.037108   7.916791   8.538538
    27  H    6.149336   6.956953   8.209587   8.092740   8.809934
    28  O    4.040670   4.696956   6.012679   6.022813   6.576886
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439724   0.000000
     8  H    2.461034   2.073052   0.000000
     9  H    3.601785   1.011882   2.886532   0.000000
    10  H    3.803783   1.009709   2.224434   1.618369   0.000000
    11  O    2.794606   3.617754   2.824085   4.006810   4.400979
    12  H    2.072824   3.858195   2.780999   4.199709   4.533341
    13  O    4.068524   2.629859   2.885134   3.112932   3.495263
    14  Cu   5.035239   2.043655   3.265640   2.569463   2.583838
    15  Cl   5.798177   3.394609   3.393301   4.310052   3.328774
    16  C    7.631838   4.640772   6.012550   4.804181   5.108848
    17  C    7.692956   4.397782   6.081512   4.415402   4.658320
    18  C    9.039119   5.652554   7.266551   5.718312   5.722784
    19  H    9.200932   5.831602   7.217294   6.074553   5.812287
    20  H    9.241843   5.817305   7.540827   5.785466   5.757245
    21  H    9.845319   6.523148   8.150070   6.532509   6.685788
    22  N    6.565730   3.153002   4.849391   3.288372   3.252942
    23  H    7.774229   4.606842   6.462411   4.384936   4.962605
    24  H    6.937288   3.535058   4.979061   3.856955   3.384343
    25  H    6.464334   3.082659   4.987583   2.963043   3.083337
    26  O    8.809752   5.918739   7.242949   6.039983   6.406870
    27  H    8.894291   6.248559   7.373923   6.429742   6.817559
    28  O    6.714684   3.998408   5.088959   4.312610   4.580622
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959665   0.000000
    13  O    2.168850   2.993647   0.000000
    14  Cu   4.008487   4.651572   2.020029   0.000000
    15  Cl   4.895277   5.418294   3.416200   2.438795   0.000000
    16  C    6.147684   6.962345   3.995101   2.763136   4.166996
    17  C    6.734515   7.427051   4.634084   2.931543   4.381808
    18  C    8.147765   8.836172   6.024806   4.223964   5.098289
    19  H    8.249640   8.943959   6.126162   4.304282   4.633596
    20  H    8.661172   9.272737   6.612492   4.713856   5.596113
    21  H    8.772651   9.513439   6.626975   4.989535   5.962514
    22  N    5.975191   6.551069   4.009575   2.047642   3.429177
    23  H    6.907987   7.573939   4.910170   3.418922   5.247480
    24  H    6.441701   6.985556   4.517637   2.500970   3.054578
    25  H    6.252988   6.726270   4.465586   2.624884   4.134035
    26  O    7.125864   7.991185   5.023300   4.027148   5.242983
    27  H    6.951399   7.862446   4.940317   4.301375   5.412464
    28  O    5.027014   5.872516   2.879605   2.016703   3.455654
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508858   0.000000
    18  C    2.533975   1.521849   0.000000
    19  H    2.817567   2.164140   1.086240   0.000000
    20  H    3.455771   2.139049   1.084487   1.765240   0.000000
    21  H    2.783414   2.155184   1.083378   1.762900   1.760065
    22  N    2.404089   1.472506   2.505802   2.790728   2.743340
    23  H    2.072950   1.088066   2.142676   3.052929   2.470665
    24  H    2.932745   2.054506   2.528737   2.449555   2.690776
    25  H    3.212623   2.048551   2.953045   3.422501   2.840193
    26  O    1.298511   2.371390   2.838568   3.128096   3.853552
    27  H    1.873712   3.216617   3.763346   3.924762   4.797923
    28  O    1.222423   2.397075   3.582776   3.687932   4.437942
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433984   0.000000
    23  H    2.465580   2.081164   0.000000
    24  H    3.576407   1.011934   2.878545   0.000000
    25  H    3.861643   1.009042   2.215260   1.616794   0.000000
    26  O    2.580867   3.587162   2.706840   4.031477   4.333422
    27  H    3.499362   4.274411   3.540450   4.712615   5.070537
    28  O    3.972292   2.643764   2.933262   3.156489   3.490841
                   26         27         28
    26  O    0.000000
    27  H    0.963819   0.000000
    28  O    2.210738   2.304409   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 4.92D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.545603    0.929609    0.031938
      2          6           0        2.818437   -0.506037   -0.375712
      3          6           0        3.961166   -0.674555   -1.367629
      4          1           0        3.788453   -0.103386   -2.275042
      5          1           0        4.048537   -1.723514   -1.627522
      6          1           0        4.914445   -0.377709   -0.940362
      7          7           0        1.546096   -1.069338   -0.853324
      8          1           0        3.066100   -1.012993    0.555206
      9          1           0        1.485329   -0.984821   -1.859837
     10          1           0        1.514185   -2.057516   -0.648387
     11          8           0        3.534408    1.752770    0.228559
     12          1           0        4.395525    1.374335    0.038240
     13          8           0        1.408150    1.325067    0.225543
     14         29           0       -0.019928   -0.088728    0.019886
     15         17           0        0.113423   -1.124767    2.223647
     16          6           0       -2.553345    0.997105   -0.174240
     17          6           0       -2.777783   -0.273206   -0.956922
     18          6           0       -4.101258   -0.954342   -0.639913
     19          1           0       -4.145543   -1.254632    0.403055
     20          1           0       -4.205919   -1.836066   -1.262587
     21          1           0       -4.929992   -0.287250   -0.844593
     22          7           0       -1.604295   -1.136908   -0.744273
     23          1           0       -2.776050    0.039345   -1.999129
     24          1           0       -1.807999   -1.836254   -0.041827
     25          1           0       -1.391605   -1.641380   -1.591880
     26          8           0       -3.584158    1.782517   -0.092484
     27          1           0       -3.364469    2.591571    0.383032
     28          8           0       -1.469747    1.281736    0.314756
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9007652      0.2971589      0.2875795
 Leave Link  202 at Thu Jul  8 02:01:01 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.0633800101 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2190
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.25D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.44%
 GePol: Cavity surface area                          =    298.139 Ang**2
 GePol: Cavity volume                                =    306.305 Ang**3
 Leave Link  301 at Thu Jul  8 02:01:01 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.43D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  8 02:01:04 2021, MaxMem=  4294967296 cpu:        28.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  8 02:01:04 2021, MaxMem=  4294967296 cpu:         2.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001765    0.000063    0.000111 Ang=  -0.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  8 02:01:28 2021, MaxMem=  4294967296 cpu:       299.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14388300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2176.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.47D-15 for   2187   1564.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2176.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.15D-12 for   1748   1741.
 E= -2747.58966126068    
 DIIS: error= 1.96D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58966126068     IErMin= 1 ErrMin= 1.96D-04
 ErrMax= 1.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=9.40D-03              OVMax= 9.79D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.15D-04    CP:  1.00D+00
 E= -2747.58969034658     Delta-E=       -0.000029085902 Rises=F Damp=F
 DIIS: error= 2.61D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58969034658     IErMin= 2 ErrMin= 2.61D-05
 ErrMax= 2.61D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 1.01D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.954D-01 0.110D+01
 Coeff:     -0.954D-01 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=1.53D-03 DE=-2.91D-05 OVMax= 2.48D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.41D-05    CP:  1.00D+00  1.11D+00
 E= -2747.58969144444     Delta-E=       -0.000001097858 Rises=F Damp=F
 DIIS: error= 7.48D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58969144444     IErMin= 3 ErrMin= 7.48D-06
 ErrMax= 7.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-07 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-01 0.340D+00 0.701D+00
 Coeff:     -0.409D-01 0.340D+00 0.701D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=3.58D-04 DE=-1.10D-06 OVMax= 8.66D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.55D-06    CP:  1.00D+00  1.13D+00  9.70D-01
 E= -2747.58969154754     Delta-E=       -0.000000103100 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58969154754     IErMin= 4 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-07 BMatP= 5.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03-0.682D-01 0.339D+00 0.729D+00
 Coeff:      0.278D-03-0.682D-01 0.339D+00 0.729D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.40D-06 MaxDP=2.59D-04 DE=-1.03D-07 OVMax= 6.43D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  1.00D+00  1.13D+00  1.07D+00  8.66D-01
 E= -2747.58969159118     Delta-E=       -0.000000043643 Rises=F Damp=F
 DIIS: error= 2.59D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58969159118     IErMin= 5 ErrMin= 2.59D-06
 ErrMax= 2.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 1.57D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-02-0.431D-01 0.110D+00 0.301D+00 0.630D+00
 Coeff:      0.182D-02-0.431D-01 0.110D+00 0.301D+00 0.630D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.47D-04 DE=-4.36D-08 OVMax= 4.38D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.27D-07    CP:  1.00D+00  1.13D+00  1.11D+00  9.28D-01  1.01D+00
 E= -2747.58969160031     Delta-E=       -0.000000009128 Rises=F Damp=F
 DIIS: error= 2.36D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58969160031     IErMin= 6 ErrMin= 2.36D-06
 ErrMax= 2.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-03 0.873D-02-0.730D-01-0.137D+00 0.177D+00 0.102D+01
 Coeff:      0.378D-03 0.873D-02-0.730D-01-0.137D+00 0.177D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.20D-04 DE=-9.13D-09 OVMax= 7.66D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.42D-07    CP:  1.00D+00  1.13D+00  1.12D+00  9.93D-01  1.50D+00
                    CP:  1.75D+00
 E= -2747.58969161287     Delta-E=       -0.000000012556 Rises=F Damp=F
 DIIS: error= 2.17D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58969161287     IErMin= 7 ErrMin= 2.17D-06
 ErrMax= 2.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-09 BMatP= 6.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.914D-03 0.212D-01-0.505D-01-0.134D+00-0.293D+00-0.637D-01
 Coeff-Com:  0.152D+01
 Coeff:     -0.914D-03 0.212D-01-0.505D-01-0.134D+00-0.293D+00-0.637D-01
 Coeff:      0.152D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.00D-06 MaxDP=1.88D-04 DE=-1.26D-08 OVMax= 1.21D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.46D-07    CP:  1.00D+00  1.13D+00  1.14D+00  1.11D+00  2.06D+00
                    CP:  3.00D+00  2.15D+00
 E= -2747.58969162952     Delta-E=       -0.000000016654 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58969162952     IErMin= 8 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 4.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.887D-03 0.455D-02 0.358D-01 0.489D-01-0.299D+00-0.101D+01
 Coeff-Com:  0.806D+00 0.142D+01
 Coeff:     -0.887D-03 0.455D-02 0.358D-01 0.489D-01-0.299D+00-0.101D+01
 Coeff:      0.806D+00 0.142D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.96D-06 MaxDP=2.85D-04 DE=-1.67D-08 OVMax= 1.84D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  1.00D+00  1.12D+00  1.16D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.66D+00
 E= -2747.58969164898     Delta-E=       -0.000000019458 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58969164898     IErMin= 9 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 3.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-03-0.266D-01 0.106D+00 0.241D+00 0.146D+00-0.900D+00
 Coeff-Com: -0.138D+01 0.131D+01 0.150D+01
 Coeff:      0.466D-03-0.266D-01 0.106D+00 0.241D+00 0.146D+00-0.900D+00
 Coeff:     -0.138D+01 0.131D+01 0.150D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.01D-06 MaxDP=4.86D-04 DE=-1.95D-08 OVMax= 3.15D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.37D-06    CP:  1.00D+00  1.12D+00  1.20D+00  1.51D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.90D+00
 E= -2747.58969166718     Delta-E=       -0.000000018200 Rises=F Damp=F
 DIIS: error= 4.41D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58969166718     IErMin=10 ErrMin= 4.41D-07
 ErrMax= 4.41D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-10 BMatP= 2.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.522D-03-0.145D-01 0.379D-01 0.995D-01 0.172D+00-0.932D-01
 Coeff-Com: -0.956D+00 0.203D+00 0.702D+00 0.848D+00
 Coeff:      0.522D-03-0.145D-01 0.379D-01 0.995D-01 0.172D+00-0.932D-01
 Coeff:     -0.956D+00 0.203D+00 0.702D+00 0.848D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.76D-06 MaxDP=1.71D-04 DE=-1.82D-08 OVMax= 1.12D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.00D+00  1.12D+00  1.22D+00  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2747.58969166915     Delta-E=       -0.000000001970 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58969166915     IErMin=11 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-11 BMatP= 4.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.589D-04 0.656D-03-0.795D-02-0.141D-01 0.196D-01 0.129D+00
 Coeff-Com: -0.192D-01-0.158D+00-0.875D-01 0.238D+00 0.900D+00
 Coeff:      0.589D-04 0.656D-03-0.795D-02-0.141D-01 0.196D-01 0.129D+00
 Coeff:     -0.192D-01-0.158D+00-0.875D-01 0.238D+00 0.900D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.28D-07 MaxDP=3.03D-05 DE=-1.97D-09 OVMax= 2.15D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.53D-08    CP:  1.00D+00  1.12D+00  1.22D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.18D+00
 E= -2747.58969166918     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58969166918     IErMin=11 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 6.24D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.473D-04 0.221D-02-0.819D-02-0.187D-01-0.149D-01 0.612D-01
 Coeff-Com:  0.119D+00-0.859D-01-0.129D+00-0.206D-01 0.352D+00 0.743D+00
 Coeff:     -0.473D-04 0.221D-02-0.819D-02-0.187D-01-0.149D-01 0.612D-01
 Coeff:      0.119D+00-0.859D-01-0.129D+00-0.206D-01 0.352D+00 0.743D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.25D-08 MaxDP=6.46D-06 DE=-3.09D-11 OVMax= 4.28D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.27D-08    CP:  1.00D+00  1.12D+00  1.22D+00  1.63D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.21D+00  1.18D+00
 E= -2747.58969166932     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58969166932     IErMin=13 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 2.42D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-04-0.514D-03 0.395D-02 0.786D-02-0.496D-02-0.563D-01
 Coeff-Com: -0.108D-01 0.757D-01 0.449D-01-0.836D-01-0.383D+00-0.103D+00
 Coeff-Com:  0.151D+01
 Coeff:     -0.162D-04-0.514D-03 0.395D-02 0.786D-02-0.496D-02-0.563D-01
 Coeff:     -0.108D-01 0.757D-01 0.449D-01-0.836D-01-0.383D+00-0.103D+00
 Coeff:      0.151D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.01D-08 MaxDP=8.16D-06 DE=-1.40D-10 OVMax= 4.61D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  1.00D+00  1.12D+00  1.22D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.22D+00  1.72D+00  2.28D+00
 E= -2747.58969166928     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58969166932     IErMin=14 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 1.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-04-0.248D-02 0.974D-02 0.223D-01 0.136D-01-0.811D-01
 Coeff-Com: -0.131D+00 0.120D+00 0.146D+00-0.482D-02-0.505D+00-0.820D+00
 Coeff-Com:  0.558D+00 0.167D+01
 Coeff:      0.438D-04-0.248D-02 0.974D-02 0.223D-01 0.136D-01-0.811D-01
 Coeff:     -0.131D+00 0.120D+00 0.146D+00-0.482D-02-0.505D+00-0.820D+00
 Coeff:      0.558D+00 0.167D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.40D-05 DE= 4.46D-11 OVMax= 8.44D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.03D-08    CP:  1.00D+00  1.12D+00  1.21D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.24D+00  2.57D+00  3.00D+00  2.89D+00
 E= -2747.58969166941     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 7.55D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58969166941     IErMin=15 ErrMin= 7.55D-08
 ErrMax= 7.55D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-12 BMatP= 1.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-04-0.115D-02 0.296D-02 0.782D-02 0.127D-01-0.559D-02
 Coeff-Com: -0.749D-01 0.127D-01 0.606D-01 0.617D-01-0.167D-01-0.454D+00
 Coeff-Com: -0.822D+00 0.107D+01 0.114D+01
 Coeff:      0.401D-04-0.115D-02 0.296D-02 0.782D-02 0.127D-01-0.559D-02
 Coeff:     -0.749D-01 0.127D-01 0.606D-01 0.617D-01-0.167D-01-0.454D+00
 Coeff:     -0.822D+00 0.107D+01 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=1.15D-05 DE=-1.35D-10 OVMax= 8.15D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.56D-08    CP:  1.00D+00  1.12D+00  1.21D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
 E= -2747.58969166929     Delta-E=        0.000000000121 Rises=F Damp=F
 DIIS: error= 2.64D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58969166941     IErMin=16 ErrMin= 2.64D-08
 ErrMax= 2.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-12 BMatP= 5.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-05 0.701D-03-0.330D-02-0.712D-02-0.988D-03 0.342D-01
 Coeff-Com:  0.323D-01-0.532D-01-0.387D-01 0.216D-01 0.222D+00 0.191D+00
 Coeff-Com: -0.523D+00-0.346D+00 0.389D+00 0.108D+01
 Coeff:     -0.542D-05 0.701D-03-0.330D-02-0.712D-02-0.988D-03 0.342D-01
 Coeff:      0.323D-01-0.532D-01-0.387D-01 0.216D-01 0.222D+00 0.191D+00
 Coeff:     -0.523D+00-0.346D+00 0.389D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.78D-08 MaxDP=6.66D-06 DE= 1.21D-10 OVMax= 3.86D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.12D+00  1.21D+00  1.62D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00
 E= -2747.58969166927     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 4.40D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.58969166941     IErMin=17 ErrMin= 4.40D-09
 ErrMax= 4.40D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-14 BMatP= 1.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.506D-05 0.246D-03-0.914D-03-0.208D-02-0.151D-02 0.638D-02
 Coeff-Com:  0.138D-01-0.112D-01-0.125D-01-0.287D-02 0.419D-01 0.783D-01
 Coeff-Com: -0.103D-01-0.167D+00-0.458D-01 0.183D+00 0.931D+00
 Coeff:     -0.506D-05 0.246D-03-0.914D-03-0.208D-02-0.151D-02 0.638D-02
 Coeff:      0.138D-01-0.112D-01-0.125D-01-0.287D-02 0.419D-01 0.783D-01
 Coeff:     -0.103D-01-0.167D+00-0.458D-01 0.183D+00 0.931D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.99D-09 MaxDP=1.84D-06 DE= 2.46D-11 OVMax= 4.49D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.84D-09    CP:  1.00D+00  1.12D+00  1.21D+00  1.61D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.46D+00
                    CP:  1.25D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.00D+00
 E= -2747.58969166946     Delta-E=       -0.000000000196 Rises=F Damp=F
 DIIS: error= 2.42D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58969166946     IErMin=18 ErrMin= 2.42D-09
 ErrMax= 2.42D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-14 BMatP= 7.21D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-06-0.779D-04 0.422D-03 0.889D-03-0.135D-03-0.519D-02
 Coeff-Com: -0.265D-02 0.712D-02 0.492D-02-0.516D-02-0.322D-01-0.209D-01
 Coeff-Com:  0.974D-01 0.308D-01-0.831D-01-0.168D+00 0.201D+00 0.974D+00
 Coeff:     -0.167D-06-0.779D-04 0.422D-03 0.889D-03-0.135D-03-0.519D-02
 Coeff:     -0.265D-02 0.712D-02 0.492D-02-0.516D-02-0.322D-01-0.209D-01
 Coeff:      0.974D-01 0.308D-01-0.831D-01-0.168D+00 0.201D+00 0.974D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.83D-09 MaxDP=8.88D-07 DE=-1.96D-10 OVMax= 9.12D-08

 Error on total polarization charges =  0.01492
 SCF Done:  E(UBHandHLYP) =  -2747.58969167     A.U. after   18 cycles
            NFock= 18  Conv=0.38D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169488119D+03 PE=-9.635298098893D+03 EE= 2.584475539094D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  8 02:05:25 2021, MaxMem=  4294967296 cpu:      3174.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14152184D+03


 **** Warning!!: The largest beta MO coefficient is  0.14206784D+03

 Leave Link  801 at Thu Jul  8 02:05:25 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  8 02:05:29 2021, MaxMem=  4294967296 cpu:        44.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  8 02:05:29 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  8 02:11:00 2021, MaxMem=  4294967296 cpu:      4499.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.92D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.06D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.78D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-03 3.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-05 7.25D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.39D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.59D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-11 2.96D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.45D-13 1.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 6.07D-15 8.97D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 5.72D-16 1.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 6.39D-15
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.14 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  8 02:32:04 2021, MaxMem=  4294967296 cpu:     17811.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Thu Jul  8 02:32:19 2021, MaxMem=  4294967296 cpu:       210.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  8 02:32:19 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  8 02:36:15 2021, MaxMem=  4294967296 cpu:      3286.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.80128864D-01-8.48775940D-01-5.54109898D+00
 Polarizability= 1.82844626D+02-1.17056230D+00 1.46438253D+02
                 1.65945082D+00 3.97622651D+00 1.39145501D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001196   -0.000008698   -0.000000984
      2        6           0.000004100   -0.000010921    0.000006170
      3        6          -0.000001229   -0.000005171    0.000001763
      4        1           0.000001743   -0.000004763   -0.000002690
      5        1          -0.000002310   -0.000005066    0.000003059
      6        1           0.000001465   -0.000016574    0.000000046
      7        7          -0.000001209   -0.000006242    0.000003738
      8        1          -0.000002581   -0.000006758    0.000009502
      9        1          -0.000002720   -0.000002750    0.000001362
     10        1          -0.000003707   -0.000000219    0.000003823
     11        8           0.000003923   -0.000017892    0.000000700
     12        1           0.000001082   -0.000016351    0.000002260
     13        8           0.000001600   -0.000009032   -0.000000551
     14       29           0.000001263   -0.000001950    0.000002196
     15       17          -0.000006183   -0.000003211    0.000008267
     16        6           0.000003207    0.000002492   -0.000003756
     17        6          -0.000000701    0.000009155   -0.000002791
     18        6          -0.000002293    0.000013739   -0.000002274
     19        1          -0.000003701    0.000012196   -0.000000084
     20        1          -0.000003271    0.000017165   -0.000002146
     21        1           0.000000029    0.000015139   -0.000005069
     22        7          -0.000000552    0.000007709   -0.000000428
     23        1           0.000001435    0.000009680   -0.000007562
     24        1          -0.000004004    0.000010234    0.000004011
     25        1           0.000002520    0.000011011   -0.000002361
     26        8           0.000003194    0.000004998   -0.000007234
     27        1           0.000004780    0.000002112   -0.000006088
     28        8           0.000002923   -0.000000033   -0.000002883
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017892 RMS     0.000006360
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  8 02:36:15 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005755 RMS     0.000001549
 Search for a local minimum.
 Step number  27 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .15492D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.81D-07 DEPred=-6.05D-07 R=-4.64D-01
 Trust test=-4.64D-01 RLast= 2.12D-02 DXMaxT set to 1.76D-01
 ITU= -1  0  1  1  0  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1  1
 ITU=  1  1  1  0  0  1  0
     Eigenvalues ---    0.00086   0.00129   0.00246   0.00283   0.00306
     Eigenvalues ---    0.00325   0.00380   0.00423   0.00885   0.01059
     Eigenvalues ---    0.01329   0.01419   0.01631   0.01698   0.02032
     Eigenvalues ---    0.02328   0.02732   0.02917   0.03180   0.03217
     Eigenvalues ---    0.03624   0.03989   0.04030   0.04314   0.04459
     Eigenvalues ---    0.04730   0.04779   0.04841   0.04967   0.04994
     Eigenvalues ---    0.05100   0.05410   0.05747   0.06396   0.06897
     Eigenvalues ---    0.07833   0.08078   0.08388   0.09035   0.09682
     Eigenvalues ---    0.11198   0.12830   0.13190   0.13481   0.13979
     Eigenvalues ---    0.15929   0.16202   0.16540   0.16747   0.17826
     Eigenvalues ---    0.19857   0.21224   0.23855   0.25246   0.29486
     Eigenvalues ---    0.30144   0.30707   0.31457   0.33150   0.33858
     Eigenvalues ---    0.34198   0.35907   0.35977   0.36103   0.36292
     Eigenvalues ---    0.36350   0.36961   0.37420   0.47039   0.47098
     Eigenvalues ---    0.48007   0.48167   0.50895   0.51544   0.55199
     Eigenvalues ---    0.56233   0.80829   0.82765
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-1.85600876D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  1.95D-06 SmlDif=  1.00D-05
 RMS Error=  0.1343131570D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94242   -0.30370    0.38808   -0.05078    0.02398
 Iteration  1 RMS(Cart)=  0.00057564 RMS(Int)=  0.00000038
 Iteration  2 RMS(Cart)=  0.00000027 RMS(Int)=  0.00000036
 ITry= 1 IFail=0 DXMaxC= 2.82D-03 DCOld= 1.00D+10 DXMaxT= 1.76D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86697   0.00000  -0.00001   0.00000  -0.00001   2.86696
    R2        2.45954   0.00000  -0.00001   0.00000  -0.00001   2.45954
    R3        2.30490   0.00000   0.00001   0.00000   0.00001   2.30491
    R4        2.87718   0.00000  -0.00002   0.00000  -0.00002   2.87717
    R5        2.78006   0.00000  -0.00002   0.00000  -0.00002   2.78004
    R6        2.05707   0.00000   0.00001   0.00000   0.00001   2.05708
    R7        2.05230   0.00000   0.00000  -0.00001  -0.00001   2.05229
    R8        2.04884   0.00000   0.00000   0.00000   0.00000   2.04884
    R9        2.05226   0.00000   0.00000   0.00000   0.00000   2.05226
   R10        1.91218   0.00000   0.00001   0.00000   0.00001   1.91219
   R11        1.90807   0.00000   0.00000   0.00000   0.00000   1.90808
   R12        3.86195   0.00000  -0.00006   0.00002  -0.00005   3.86190
   R13        1.81350   0.00000   0.00001   0.00000   0.00000   1.81351
   R14        3.81730   0.00000   0.00010   0.00001   0.00011   3.81741
   R15        4.60866   0.00000   0.00004   0.00000   0.00005   4.60870
   R16        3.86948   0.00000  -0.00008   0.00000  -0.00007   3.86941
   R17        3.81102   0.00000   0.00000   0.00000   0.00001   3.81102
   R18        2.85133   0.00000   0.00000   0.00000   0.00000   2.85133
   R19        2.45383   0.00000  -0.00001   0.00000  -0.00001   2.45382
   R20        2.31004   0.00000   0.00001   0.00000   0.00001   2.31005
   R21        2.87588   0.00000  -0.00001   0.00000  -0.00001   2.87587
   R22        4.04222   0.00000  -0.00002   0.00000  -0.00002   4.04219
   R23        2.78263   0.00000  -0.00002   0.00000  -0.00002   2.78261
   R24        2.05615   0.00000   0.00000   0.00000   0.00000   2.05615
   R25        2.05270   0.00000   0.00000   0.00000   0.00000   2.05269
   R26        2.04938   0.00000   0.00000   0.00000   0.00000   2.04938
   R27        2.04729   0.00000   0.00000   0.00000   0.00000   2.04729
   R28        1.91228   0.00000   0.00001   0.00000   0.00001   1.91229
   R29        1.90681   0.00000   0.00001   0.00000   0.00000   1.90682
   R30        1.82135   0.00000   0.00000   0.00000   0.00000   1.82136
    A1        2.09723   0.00000   0.00004   0.00000   0.00004   2.09727
    A2        2.11434   0.00000  -0.00006   0.00000  -0.00006   2.11428
    A3        2.07083   0.00000   0.00002   0.00000   0.00002   2.07085
    A4        1.99848   0.00001   0.00009   0.00002   0.00011   1.99859
    A5        1.86924   0.00000  -0.00008   0.00001  -0.00007   1.86917
    A6        1.82537   0.00000  -0.00005  -0.00002  -0.00007   1.82529
    A7        1.97711   0.00000   0.00004  -0.00001   0.00003   1.97714
    A8        1.91223   0.00000   0.00004   0.00000   0.00004   1.91227
    A9        1.87139   0.00000  -0.00006   0.00000  -0.00005   1.87134
   A10        1.94633   0.00000   0.00002  -0.00001   0.00001   1.94634
   A11        1.90047   0.00000   0.00002   0.00000   0.00002   1.90049
   A12        1.95222   0.00001   0.00003   0.00002   0.00004   1.95227
   A13        1.89796   0.00000  -0.00003   0.00000  -0.00003   1.89793
   A14        1.90135   0.00000  -0.00001  -0.00002  -0.00003   1.90132
   A15        1.86296   0.00000  -0.00002   0.00000  -0.00002   1.86294
   A16        1.92079   0.00000   0.00002   0.00000   0.00002   1.92080
   A17        1.91365   0.00000   0.00000  -0.00001  -0.00001   1.91364
   A18        1.91802   0.00000  -0.00016   0.00001  -0.00015   1.91787
   A19        1.85640   0.00000   0.00004  -0.00001   0.00003   1.85643
   A20        1.91656   0.00000  -0.00002   0.00003   0.00001   1.91657
   A21        1.93763   0.00000   0.00013  -0.00002   0.00011   1.93774
   A22        1.98487   0.00000  -0.00002   0.00001  -0.00001   1.98486
   A23        2.00006   0.00000  -0.00009   0.00001  -0.00008   1.99998
   A24        1.40767   0.00000  -0.00006   0.00000  -0.00007   1.40760
   A25        1.71162   0.00000  -0.00006  -0.00001  -0.00007   1.71155
   A26        1.75975   0.00000  -0.00001   0.00000  -0.00001   1.75974
   A27        2.79177   0.00000  -0.00007   0.00004  -0.00004   2.79174
   A28        1.73825   0.00000  -0.00014  -0.00001  -0.00015   1.73809
   A29        2.80316   0.00000   0.00026   0.00001   0.00027   2.80343
   A30        1.58853   0.00000   0.00014   0.00002   0.00016   1.58869
   A31        1.73359   0.00000  -0.00009   0.00000  -0.00009   1.73349
   A32        1.76794   0.00000   0.00014  -0.00002   0.00012   1.76806
   A33        1.41636   0.00000  -0.00001   0.00000  -0.00001   1.41635
   A34        2.00844   0.00000   0.00001   0.00001   0.00002   2.00846
   A35        2.13576   0.00000  -0.00002  -0.00001  -0.00002   2.13574
   A36        2.13847   0.00000   0.00000   0.00000   0.00000   2.13847
   A37        1.98026   0.00000   0.00005   0.00001   0.00006   1.98032
   A38        2.47925   0.00000   0.00005   0.00001   0.00006   2.47932
   A39        1.87588   0.00000  -0.00004   0.00000  -0.00004   1.87584
   A40        1.82842   0.00000   0.00000  -0.00001  -0.00001   1.82841
   A41        1.98280   0.00000   0.00002   0.00000   0.00002   1.98282
   A42        1.90655   0.00000  -0.00001   0.00001   0.00000   1.90655
   A43        1.69527   0.00000   0.00001  -0.00001   0.00000   1.69528
   A44        1.64493   0.00000  -0.00002   0.00001  -0.00001   1.64492
   A45        1.88131   0.00000  -0.00002  -0.00001  -0.00004   1.88127
   A46        1.93820   0.00000   0.00002   0.00000   0.00001   1.93821
   A47        1.92868   0.00000   0.00000   0.00000   0.00001   1.92869
   A48        1.89927   0.00000  -0.00001   0.00000  -0.00001   1.89926
   A49        1.89699   0.00000   0.00000   0.00000   0.00000   1.89699
   A50        1.89476   0.00000   0.00000   0.00000   0.00000   1.89476
   A51        1.95009   0.00000  -0.00003  -0.00001  -0.00003   1.95006
   A52        1.82397   0.00000  -0.00006   0.00001  -0.00005   1.82391
   A53        1.98921   0.00000   0.00004   0.00001   0.00005   1.98926
   A54        1.92323   0.00000   0.00001   0.00000   0.00001   1.92325
   A55        1.91763   0.00000   0.00003  -0.00002   0.00001   1.91764
   A56        1.85461   0.00000   0.00000   0.00001   0.00001   1.85462
   A57        1.93676   0.00000   0.00000   0.00000   0.00000   1.93676
   A58        2.00484   0.00000  -0.00003   0.00000  -0.00003   2.00481
    D1       -0.68314   0.00000   0.00064  -0.00007   0.00057  -0.68258
    D2       -2.89079   0.00000   0.00059  -0.00008   0.00051  -2.89028
    D3        1.40992   0.00000   0.00071  -0.00008   0.00063   1.41056
    D4        2.50172   0.00000   0.00064  -0.00005   0.00059   2.50231
    D5        0.29408   0.00000   0.00059  -0.00005   0.00053   0.29461
    D6       -1.68840   0.00000   0.00071  -0.00005   0.00066  -1.68774
    D7        0.06284   0.00000  -0.00001  -0.00003  -0.00004   0.06280
    D8       -3.12096   0.00000  -0.00001  -0.00005  -0.00006  -3.12102
    D9        0.03456   0.00000   0.00003   0.00004   0.00007   0.03463
   D10       -3.06440   0.00000   0.00003   0.00006   0.00009  -3.06431
   D11       -1.00488   0.00000  -0.00012  -0.00014  -0.00026  -1.00514
   D12       -3.09926   0.00000  -0.00010  -0.00014  -0.00024  -3.09951
   D13        1.12925   0.00000  -0.00011  -0.00015  -0.00026   1.12899
   D14        1.14577   0.00000  -0.00013  -0.00012  -0.00025   1.14552
   D15       -0.94862   0.00000  -0.00011  -0.00012  -0.00023  -0.94885
   D16       -3.00329   0.00000  -0.00011  -0.00013  -0.00024  -3.00353
   D17       -3.04882   0.00000  -0.00014  -0.00013  -0.00027  -3.04909
   D18        1.13998   0.00000  -0.00012  -0.00012  -0.00025   1.13973
   D19       -0.91469   0.00000  -0.00013  -0.00014  -0.00026  -0.91496
   D20        1.65623   0.00000  -0.00099   0.00008  -0.00091   1.65532
   D21       -2.59080   0.00000  -0.00094   0.00007  -0.00087  -2.59167
   D22       -0.45648   0.00000  -0.00088   0.00004  -0.00083  -0.45732
   D23       -0.56404   0.00000  -0.00108   0.00006  -0.00102  -0.56506
   D24        1.47211   0.00000  -0.00102   0.00004  -0.00098   1.47113
   D25       -2.67676  -0.00001  -0.00096   0.00002  -0.00094  -2.67770
   D26       -2.67585   0.00000  -0.00111   0.00006  -0.00105  -2.67690
   D27       -0.63970   0.00000  -0.00106   0.00005  -0.00101  -0.64071
   D28        1.49462   0.00000  -0.00100   0.00002  -0.00098   1.49364
   D29        0.39273   0.00000   0.00074  -0.00002   0.00071   0.39345
   D30       -1.32587   0.00000   0.00088  -0.00001   0.00087  -1.32500
   D31       -3.09167   0.00000   0.00099  -0.00001   0.00098  -3.09068
   D32        1.55344   0.00000   0.00108  -0.00003   0.00106   1.55449
   D33       -1.72252   0.00000   0.00083  -0.00005   0.00078  -1.72173
   D34        2.84206   0.00000   0.00097  -0.00004   0.00094   2.84300
   D35        1.07627   0.00000   0.00109  -0.00003   0.00105   1.07732
   D36       -0.56181   0.00000   0.00118  -0.00005   0.00113  -0.56069
   D37        2.51276   0.00000   0.00072  -0.00004   0.00068   2.51344
   D38        0.79416   0.00000   0.00086  -0.00003   0.00083   0.79499
   D39       -0.97164   0.00000   0.00097  -0.00003   0.00095  -0.97069
   D40       -2.60972   0.00000   0.00106  -0.00004   0.00102  -2.60870
   D41       -0.24495   0.00000  -0.00044  -0.00001  -0.00045  -0.24541
   D42        1.44255   0.00000  -0.00049  -0.00002  -0.00051   1.44204
   D43       -1.92170   0.00000  -0.00026   0.00000  -0.00026  -1.92196
   D44       -3.06676   0.00000  -0.00033  -0.00004  -0.00037  -3.06713
   D45       -2.55699   0.00000   0.00042  -0.00003   0.00039  -2.55659
   D46        1.64679   0.00000   0.00046  -0.00003   0.00043   1.64722
   D47       -0.37026   0.00000   0.00048  -0.00006   0.00042  -0.36984
   D48       -0.94087   0.00000   0.00027  -0.00003   0.00024  -0.94062
   D49       -3.02027   0.00000   0.00031  -0.00004   0.00027  -3.01999
   D50        1.24587   0.00000   0.00033  -0.00006   0.00027   1.24613
   D51        1.97825   0.00000   0.00051  -0.00001   0.00049   1.97874
   D52       -0.10116   0.00000   0.00054  -0.00002   0.00052  -0.10063
   D53       -2.11821   0.00000   0.00056  -0.00004   0.00052  -2.11769
   D54        0.23122   0.00000   0.00035   0.00001   0.00036   0.23158
   D55       -1.84818   0.00000   0.00038   0.00001   0.00039  -1.84779
   D56        2.41795   0.00000   0.00040  -0.00002   0.00038   2.41833
   D57        1.57576   0.00000  -0.00029   0.00005  -0.00025   1.57551
   D58        2.70726   0.00000   0.00001   0.00005   0.00006   2.70732
   D59       -1.83071   0.00000  -0.00010   0.00004  -0.00006  -1.83078
   D60       -0.12332   0.00000  -0.00022   0.00004  -0.00018  -0.12350
   D61       -0.76133   0.00000   0.00027   0.00009   0.00036  -0.76097
   D62       -0.73479   0.00000   0.00027   0.00008   0.00035  -0.73444
   D63       -2.96856   0.00000   0.00024   0.00008   0.00032  -2.96824
   D64        1.31671   0.00000   0.00028   0.00010   0.00038   1.31710
   D65        2.41407   0.00000   0.00028   0.00009   0.00037   2.41444
   D66        2.44061   0.00000   0.00028   0.00008   0.00037   2.44097
   D67        0.20683   0.00000   0.00025   0.00009   0.00034   0.20717
   D68       -1.79107   0.00000   0.00029   0.00011   0.00040  -1.79068
   D69       -3.09566   0.00000   0.00001  -0.00001   0.00000  -3.09566
   D70        0.01207   0.00000   0.00000  -0.00001  -0.00001   0.01206
   D71       -0.01657   0.00000   0.00003  -0.00008  -0.00005  -0.01662
   D72       -3.12185   0.00000   0.00005  -0.00008  -0.00003  -3.12188
   D73       -1.08167   0.00000  -0.00001   0.00001   0.00000  -1.08166
   D74        1.02492   0.00000   0.00000   0.00001   0.00001   1.02493
   D75        1.06791   0.00000   0.00000   0.00002   0.00001   1.06792
   D76       -3.10869   0.00000   0.00001   0.00002   0.00003  -3.10867
   D77       -3.11433   0.00000  -0.00003   0.00001  -0.00002  -3.11435
   D78       -1.00774   0.00000  -0.00002   0.00001  -0.00001  -1.00775
   D79       -0.28271   0.00000  -0.00040  -0.00005  -0.00044  -0.28315
   D80        1.73691   0.00000  -0.00048  -0.00004  -0.00052   1.73639
   D81       -2.50851   0.00000  -0.00046  -0.00004  -0.00049  -2.50900
   D82       -2.48844   0.00000  -0.00044  -0.00006  -0.00050  -2.48894
   D83       -0.46883   0.00000  -0.00053  -0.00005  -0.00058  -0.46941
   D84        1.56894   0.00000  -0.00050  -0.00005  -0.00055   1.56839
   D85       -2.91396   0.00000  -0.00045  -0.00005  -0.00050  -2.91447
   D86       -0.89435   0.00000  -0.00053  -0.00005  -0.00058  -0.89493
   D87        1.14342   0.00000  -0.00051  -0.00005  -0.00055   1.14287
   D88        1.67960   0.00000  -0.00043  -0.00006  -0.00049   1.67911
   D89       -2.58397   0.00000  -0.00051  -0.00006  -0.00057  -2.58454
   D90       -0.54620   0.00000  -0.00049  -0.00005  -0.00054  -0.54674
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.002819     0.001800     NO 
 RMS     Displacement     0.000576     0.001200     YES
 Predicted change in Energy=-1.487993D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  8 02:36:20 2021, MaxMem=  4294967296 cpu:        62.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.478468   -0.613413    0.914529
      2          6           0       -2.855586   -0.058346   -0.446117
      3          6           0       -4.046377   -0.745227   -1.100571
      4          1           0       -3.876357   -1.811466   -1.217545
      5          1           0       -4.208763   -0.308850   -2.079703
      6          1           0       -4.961206   -0.594141   -0.535175
      7          7           0       -1.640964   -0.084723   -1.275717
      8          1           0       -3.095305    0.986850   -0.258868
      9          1           0       -1.616113   -0.932446   -1.827680
     10          1           0       -1.661794    0.681901   -1.932506
     11          8           0       -3.405823   -0.967431    1.756353
     12          1           0       -4.295662   -0.891021    1.405197
     13          8           0       -1.311857   -0.696032    1.260758
     14         29           0        0.016671    0.015101   -0.084622
     15         17           0       -0.091871    2.391143    0.454341
     16          6           0        2.602590   -0.787758    0.466073
     17          6           0        2.716002   -0.627854   -1.029998
     18          6           0        4.006598    0.047255   -1.471135
     19          1           0        4.074674    1.056066   -1.074170
     20          1           0        4.031034    0.095131   -2.554289
     21          1           0        4.866003   -0.518204   -1.131449
     22          7           0        1.500947    0.062251   -1.494368
     23          1           0        2.691156   -1.643321   -1.420000
     24          1           0        1.689250    1.047048   -1.631243
     25          1           0        1.223395   -0.300103   -2.394275
     26          8           0        3.682576   -1.197593    1.059186
     27          1           0        3.532857   -1.318060    2.003654
     28          8           0        1.559352   -0.581815    1.069040
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517128   0.000000
     3  C    2.556627   1.522531   0.000000
     4  H    2.816942   2.170369   1.086026   0.000000
     5  H    3.471614   2.135987   1.084202   1.763992   0.000000
     6  H    2.875065   2.174544   1.086007   1.767598   1.741588
     7  N    2.403770   1.471135   2.500591   2.825245   2.700041
     8  H    2.078025   1.088560   2.147812   3.059359   2.496812
     9  H    2.892257   2.051599   2.543605   2.500729   2.678475
    10  H    3.232709   2.045106   2.900871   3.410622   2.736842
    11  O    1.301531   2.445419   2.936273   3.126958   3.974138
    12  H    1.902633   2.488882   2.522355   2.811016   3.534262
    13  O    1.219706   2.388131   3.613294   3.736688   4.438542
    14  Cu   2.760263   2.895848   4.256596   4.446968   4.683971
    15  Cl   3.864580   3.801177   5.281354   5.897411   5.537160
    16  C    5.103789   5.581740   6.831175   6.771950   7.287308
    17  C    5.546523   5.630973   6.763767   6.700397   7.011136
    18  C    6.941467   6.939120   8.100356   8.103094   8.245564
    19  H    7.048813   7.047331   8.318463   8.453531   8.455142
    20  H    7.410017   7.203713   8.250095   8.243108   8.263334
    21  H    7.624720   7.765571   8.915325   8.837919   9.126577
    22  N    4.700538   4.482494   5.619600   5.701127   5.751619
    23  H    5.765046   5.850380   6.804628   6.572785   7.058676
    24  H    5.158291   4.825138   6.032519   6.270426   6.068454
    25  H    4.974951   4.526793   5.444475   5.447603   5.441266
    26  O    6.190368   6.805247   8.037780   7.918195   8.539070
    27  H    6.149696   6.957045   8.210308   8.094198   8.810505
    28  O    4.040899   4.696956   6.013162   6.023906   6.577252
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439755   0.000000
     8  H    2.461192   2.073007   0.000000
     9  H    3.602036   1.011887   2.886673   0.000000
    10  H    3.803542   1.009712   2.224637   1.618392   0.000000
    11  O    2.794578   3.617645   2.824314   4.006192   4.401092
    12  H    2.072712   3.858088   2.781433   4.199189   4.533388
    13  O    4.068600   2.629775   2.884795   3.112380   3.495439
    14  Cu   5.035219   2.043631   3.264820   2.569451   2.583901
    15  Cl   5.796679   3.394511   3.391360   4.310125   3.329145
    16  C    7.632234   4.640673   6.011720   4.804132   5.108625
    17  C    7.693212   4.397559   6.080559   4.415461   4.657798
    18  C    9.039298   5.652483   7.265635   5.718550   5.722439
    19  H    9.201132   5.831855   7.216516   6.075114   5.812384
    20  H    9.241877   5.817100   7.539816   5.785684   5.756666
    21  H    9.845575   6.522986   8.149173   6.532546   6.685363
    22  N    6.565845   3.152937   4.848389   3.288857   3.252516
    23  H    7.774467   4.606225   6.461359   4.384531   4.961603
    24  H    6.937106   3.535199   4.977851   3.857773   3.384315
    25  H    6.464673   3.082549   4.986720   2.963729   3.082512
    26  O    8.810284   5.918643   7.242149   6.039900   6.406638
    27  H    8.894876   6.248506   7.373205   6.429596   6.817449
    28  O    6.715008   3.998376   5.088209   4.312482   4.580616
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959668   0.000000
    13  O    2.168862   2.993655   0.000000
    14  Cu   4.008494   4.651541   2.020085   0.000000
    15  Cl   4.894644   5.417434   3.416040   2.438820   0.000000
    16  C    6.148018   6.962650   3.995352   2.763119   4.167214
    17  C    6.734672   7.427171   4.634206   2.931470   4.381981
    18  C    8.148021   8.836355   6.025088   4.224094   5.098894
    19  H    8.250105   8.944324   6.126700   4.304672   4.634530
    20  H    8.661265   9.272750   6.612640   4.713891   5.596594
    21  H    8.772931   9.513657   6.627235   4.989618   5.963183
    22  N    5.975267   6.551098   4.009686   2.047604   3.429034
    23  H    6.907908   7.573857   4.909983   3.418548   5.247408
    24  H    6.441561   6.985360   4.517593   2.500895   3.054283
    25  H    6.253215   6.726452   4.465818   2.624887   4.133684
    26  O    7.126318   7.991620   5.023600   4.027131   5.243216
    27  H    6.951934   7.862965   4.940655   4.301370   5.412690
    28  O    5.027331   5.872801   2.879868   2.016707   3.455846
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508860   0.000000
    18  C    2.534020   1.521845   0.000000
    19  H    2.817635   2.164145   1.086239   0.000000
    20  H    3.455797   2.139037   1.084487   1.765235   0.000000
    21  H    2.783483   2.155184   1.083378   1.762898   1.760065
    22  N    2.404051   1.472496   2.505804   2.790753   2.743329
    23  H    2.072945   1.088068   2.142673   3.052934   2.470648
    24  H    2.932480   2.054511   2.528898   2.449624   2.691117
    25  H    3.212722   2.048549   2.952807   3.422231   2.839833
    26  O    1.298506   2.371404   2.838514   3.127927   3.853539
    27  H    1.873706   3.216626   3.763333   3.924671   4.797931
    28  O    1.222428   2.397065   3.582909   3.688204   4.438016
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433983   0.000000
    23  H    2.465585   2.081131   0.000000
    24  H    3.576531   1.011938   2.878633   0.000000
    25  H    3.861463   1.009044   2.215349   1.616804   0.000000
    26  O    2.580882   3.587109   2.707018   4.031150   4.333527
    27  H    3.499418   4.274351   3.540574   4.712229   5.070665
    28  O    3.972424   2.643727   2.933104   3.156201   3.490958
                   26         27         28
    26  O    0.000000
    27  H    0.963820   0.000000
    28  O    2.210738   2.304406   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.42D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.545570    0.929729    0.031135
      2          6           0        2.818172   -0.506283   -0.375358
      3          6           0        3.961432   -0.676032   -1.366439
      4          1           0        3.789405   -0.105690   -2.274498
      5          1           0        4.048692   -1.725254   -1.625306
      6          1           0        4.914556   -0.379035   -0.938938
      7          7           0        1.545882   -1.069407   -0.853279
      8          1           0        3.065007   -1.012633    0.556116
      9          1           0        1.485307   -0.984783   -1.859800
     10          1           0        1.513827   -2.057598   -0.648417
     11          8           0        3.534473    1.752899    0.227206
     12          1           0        4.395555    1.374172    0.037298
     13          8           0        1.408146    1.325481    0.224340
     14         29           0       -0.020006   -0.088476    0.019759
     15         17           0        0.114257   -1.123222    2.224099
     16          6           0       -2.553631    0.996792   -0.174564
     17          6           0       -2.777919   -0.274032   -0.956459
     18          6           0       -4.101390   -0.955071   -0.639250
     19          1           0       -4.145841   -1.254723    0.403894
     20          1           0       -4.205866   -1.837189   -1.261394
     21          1           0       -4.930147   -0.288178   -0.844491
     22          7           0       -1.604394   -1.137492   -0.743106
     23          1           0       -2.776028    0.037856   -1.998867
     24          1           0       -1.807950   -1.836096   -0.039874
     25          1           0       -1.391837   -1.642855   -1.590217
     26          8           0       -3.584584    1.782040   -0.093085
     27          1           0       -3.364971    2.591418    0.381917
     28          8           0       -1.469995    1.281935    0.314063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9009280      0.2971474      0.2875663
 Leave Link  202 at Thu Jul  8 02:36:20 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1564.0711867418 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.17D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.53%
 GePol: Cavity surface area                          =    298.130 Ang**2
 GePol: Cavity volume                                =    306.303 Ang**3
 Leave Link  301 at Thu Jul  8 02:36:20 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.38D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.42D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   381   381   381   381   381 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Thu Jul  8 02:36:22 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  8 02:36:22 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-22683.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000334   -0.000032   -0.000022 Ang=   0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Thu Jul  8 02:36:49 2021, MaxMem=  4294967296 cpu:       355.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2183.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.30D-15 for   1930   1108.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2183.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.93D-12 for   1743   1742.
 E= -2747.58969109622    
 DIIS: error= 2.71D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58969109622     IErMin= 1 ErrMin= 2.71D-05
 ErrMax= 2.71D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=2.93D-03              OVMax= 1.67D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.78D-05    CP:  1.00D+00
 E= -2747.58969189779     Delta-E=       -0.000000801568 Rises=F Damp=F
 DIIS: error= 3.83D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58969189779     IErMin= 2 ErrMin= 3.83D-06
 ErrMax= 3.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 2.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.868D-01 0.109D+01
 Coeff:     -0.868D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.54D-06 MaxDP=6.96D-04 DE=-8.02D-07 OVMax= 4.05D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.60D-06    CP:  1.00D+00  1.11D+00
 E= -2747.58969192538     Delta-E=       -0.000000027590 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58969192538     IErMin= 3 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 5.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.357D-01 0.315D+00 0.720D+00
 Coeff:     -0.357D-01 0.315D+00 0.720D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.82D-04 DE=-2.76D-08 OVMax= 1.28D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.35D-07    CP:  1.00D+00  1.11D+00  9.08D-01
 E= -2747.58969192766     Delta-E=       -0.000000002274 Rises=F Damp=F
 DIIS: error= 7.24D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58969192766     IErMin= 4 ErrMin= 7.24D-07
 ErrMax= 7.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-09 BMatP= 1.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-03-0.604D-01 0.344D+00 0.717D+00
 Coeff:     -0.462D-03-0.604D-01 0.344D+00 0.717D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.45D-07 MaxDP=1.05D-04 DE=-2.27D-09 OVMax= 9.81D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.64D-07    CP:  1.00D+00  1.11D+00  1.02D+00  8.54D-01
 E= -2747.58969192878     Delta-E=       -0.000000001123 Rises=F Damp=F
 DIIS: error= 3.35D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58969192878     IErMin= 5 ErrMin= 3.35D-07
 ErrMax= 3.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-10 BMatP= 3.87D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-02-0.423D-01 0.133D+00 0.337D+00 0.572D+00
 Coeff:      0.127D-02-0.423D-01 0.133D+00 0.337D+00 0.572D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.60D-07 MaxDP=3.25D-05 DE=-1.12D-09 OVMax= 6.29D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.11D+00  1.03D+00  8.95D-01  8.36D-01
 E= -2747.58969192889     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 3.11D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58969192889     IErMin= 6 ErrMin= 3.11D-07
 ErrMax= 3.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-10 BMatP= 3.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.496D-03 0.996D-03-0.411D-01-0.664D-01 0.147D+00 0.959D+00
 Coeff:      0.496D-03 0.996D-03-0.411D-01-0.664D-01 0.147D+00 0.959D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.68D-07 MaxDP=1.93D-05 DE=-1.08D-10 OVMax= 1.05D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.09D-07    CP:  1.00D+00  1.11D+00  1.05D+00  9.15D-01  1.16D+00
                    CP:  1.45D+00
 E= -2747.58969192908     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 2.77D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58969192908     IErMin= 7 ErrMin= 2.77D-07
 ErrMax= 2.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-11 BMatP= 1.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.749D-03 0.263D-01-0.826D-01-0.208D+00-0.362D+00-0.375D-02
 Coeff-Com:  0.163D+01
 Coeff:     -0.749D-03 0.263D-01-0.826D-01-0.208D+00-0.362D+00-0.375D-02
 Coeff:      0.163D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.41D-07 MaxDP=3.86D-05 DE=-1.95D-10 OVMax= 2.02D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.13D-08    CP:  1.00D+00  1.11D+00  1.08D+00  9.71D-01  1.59D+00
                    CP:  2.84D+00  2.17D+00
 E= -2747.58969192940     Delta-E=       -0.000000000315 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58969192940     IErMin= 8 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 8.55D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.978D-03 0.173D-01-0.176D-01-0.780D-01-0.389D+00-0.883D+00
 Coeff-Com:  0.118D+01 0.117D+01
 Coeff:     -0.978D-03 0.173D-01-0.176D-01-0.780D-01-0.389D+00-0.883D+00
 Coeff:      0.118D+01 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.84D-07 MaxDP=4.85D-05 DE=-3.15D-10 OVMax= 2.50D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.42D-07    CP:  1.00D+00  1.12D+00  1.11D+00  1.01D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  1.82D+00
 E= -2747.58969192961     Delta-E=       -0.000000000212 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58969192961     IErMin= 9 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 6.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-03-0.135D-01 0.598D-01 0.133D+00 0.107D+00-0.463D+00
 Coeff-Com: -0.864D+00 0.596D+00 0.144D+01
 Coeff:      0.131D-03-0.135D-01 0.598D-01 0.133D+00 0.107D+00-0.463D+00
 Coeff:     -0.864D+00 0.596D+00 0.144D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.73D-07 MaxDP=6.03D-05 DE=-2.12D-10 OVMax= 3.05D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.11D-08    CP:  1.00D+00  1.12D+00  1.15D+00  1.06D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.63D+00
 E= -2747.58969192990     Delta-E=       -0.000000000290 Rises=F Damp=F
 DIIS: error= 3.93D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58969192990     IErMin=10 ErrMin= 3.93D-08
 ErrMax= 3.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-12 BMatP= 2.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-03-0.848D-02 0.263D-01 0.654D-01 0.114D+00-0.282D-01
 Coeff-Com: -0.517D+00-0.252D-01 0.592D+00 0.780D+00
 Coeff:      0.233D-03-0.848D-02 0.263D-01 0.654D-01 0.114D+00-0.282D-01
 Coeff:     -0.517D+00-0.252D-01 0.592D+00 0.780D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.67D-08 MaxDP=1.19D-05 DE=-2.90D-10 OVMax= 5.53D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.00D+00  1.12D+00  1.16D+00  1.07D+00  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  1.14D+00
 E= -2747.58969192991     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58969192991     IErMin=11 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.66D-13 BMatP= 4.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-04 0.297D-03-0.451D-02-0.877D-02 0.116D-01 0.808D-01
 Coeff-Com:  0.406D-01-0.151D+00-0.981D-01 0.199D+00 0.930D+00
 Coeff:      0.384D-04 0.297D-03-0.451D-02-0.877D-02 0.116D-01 0.808D-01
 Coeff:      0.406D-01-0.151D+00-0.981D-01 0.199D+00 0.930D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.47D-08 MaxDP=3.18D-06 DE=-9.09D-12 OVMax= 1.09D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.00D+00  1.12D+00  1.16D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.21D+00
                    CP:  1.32D+00
 E= -2747.58969192983     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58969192991     IErMin=12 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-13 BMatP= 9.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-04 0.186D-02-0.673D-02-0.163D-01-0.200D-01 0.289D-01
 Coeff-Com:  0.123D+00-0.456D-01-0.147D+00-0.110D+00 0.293D+00 0.900D+00
 Coeff:     -0.377D-04 0.186D-02-0.673D-02-0.163D-01-0.200D-01 0.289D-01
 Coeff:      0.123D+00-0.456D-01-0.147D+00-0.110D+00 0.293D+00 0.900D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=1.71D-06 DE= 7.55D-11 OVMax= 7.20D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.79D-09    CP:  1.00D+00  1.12D+00  1.16D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.23D+00
                    CP:  1.44D+00  1.81D+00
 E= -2747.58969192992     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58969192992     IErMin=13 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-13 BMatP= 5.37D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-04-0.408D-03 0.367D-02 0.722D-02-0.429D-02-0.545D-01
 Coeff-Com: -0.381D-01 0.949D-01 0.832D-01-0.119D+00-0.588D+00-0.980D-01
 Coeff-Com:  0.171D+01
 Coeff:     -0.184D-04-0.408D-03 0.367D-02 0.722D-02-0.429D-02-0.545D-01
 Coeff:     -0.381D-01 0.949D-01 0.832D-01-0.119D+00-0.588D+00-0.980D-01
 Coeff:      0.171D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.00D-08 MaxDP=1.94D-06 DE=-9.00D-11 OVMax= 1.31D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.15D-09    CP:  1.00D+00  1.12D+00  1.17D+00  1.07D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
                    CP:  1.60D+00  3.00D+00  2.59D+00
 E= -2747.58969192979     Delta-E=        0.000000000132 Rises=F Damp=F
 DIIS: error= 1.46D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58969192992     IErMin=14 ErrMin= 1.46D-08
 ErrMax= 1.46D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 3.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04-0.210D-02 0.834D-02 0.195D-01 0.188D-01-0.471D-01
 Coeff-Com: -0.145D+00 0.862D-01 0.179D+00 0.691D-01-0.515D+00-0.960D+00
 Coeff-Com:  0.619D+00 0.167D+01
 Coeff:      0.328D-04-0.210D-02 0.834D-02 0.195D-01 0.188D-01-0.471D-01
 Coeff:     -0.145D+00 0.862D-01 0.179D+00 0.691D-01-0.515D+00-0.960D+00
 Coeff:      0.619D+00 0.167D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.02D-08 MaxDP=3.15D-06 DE= 1.32D-10 OVMax= 2.04D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.25D-08    CP:  1.00D+00  1.12D+00  1.17D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.86D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58969192988     Delta-E=       -0.000000000091 Rises=F Damp=F
 DIIS: error= 9.74D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58969192992     IErMin=15 ErrMin= 9.74D-09
 ErrMax= 9.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 2.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.350D-04-0.974D-03 0.216D-02 0.638D-02 0.144D-01 0.200D-01
 Coeff-Com: -0.674D-01-0.166D-01 0.371D-01 0.149D+00 0.158D+00-0.535D+00
 Coeff-Com: -0.103D+01 0.108D+01 0.118D+01
 Coeff:      0.350D-04-0.974D-03 0.216D-02 0.638D-02 0.144D-01 0.200D-01
 Coeff:     -0.674D-01-0.166D-01 0.371D-01 0.149D+00 0.158D+00-0.535D+00
 Coeff:     -0.103D+01 0.108D+01 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=3.11D-06 DE=-9.09D-11 OVMax= 2.01D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.33D-08    CP:  1.00D+00  1.12D+00  1.17D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2747.58969192986     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 4.17D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58969192992     IErMin=16 ErrMin= 4.17D-09
 ErrMax= 4.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-14 BMatP= 1.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-05 0.979D-03-0.445D-02-0.970D-02-0.785D-02 0.380D-01
 Coeff-Com:  0.615D-01-0.501D-01-0.102D+00 0.697D-02 0.351D+00 0.408D+00
 Coeff-Com: -0.670D+00-0.655D+00 0.338D+00 0.130D+01
 Coeff:     -0.946D-05 0.979D-03-0.445D-02-0.970D-02-0.785D-02 0.380D-01
 Coeff:      0.615D-01-0.501D-01-0.102D+00 0.697D-02 0.351D+00 0.408D+00
 Coeff:     -0.670D+00-0.655D+00 0.338D+00 0.130D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=2.05D-06 DE= 2.18D-11 OVMax= 1.32D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.85D-09    CP:  1.00D+00  1.12D+00  1.17D+00  1.08D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  2.80D+00
                    CP:  1.71D+00
 E= -2747.58969192980     Delta-E=        0.000000000063 Rises=F Damp=F
 DIIS: error= 8.04D-10 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58969192992     IErMin=17 ErrMin= 8.04D-10
 ErrMax= 8.04D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-15 BMatP= 4.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.55D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.62D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.269D-04 0.331D-04-0.571D-03-0.135D-02 0.359D-02 0.117D-02
 Coeff-Com: -0.321D-02-0.120D-01-0.306D-02 0.711D-01 0.775D-01-0.163D+00
 Coeff-Com: -0.111D+00 0.120D+00 0.102D+01
 Coeff:     -0.269D-04 0.331D-04-0.571D-03-0.135D-02 0.359D-02 0.117D-02
 Coeff:     -0.321D-02-0.120D-01-0.306D-02 0.711D-01 0.775D-01-0.163D+00
 Coeff:     -0.111D+00 0.120D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.28D-09 MaxDP=3.95D-07 DE= 6.28D-11 OVMax= 1.87D-07

 Error on total polarization charges =  0.01492
 SCF Done:  E(UBHandHLYP) =  -2747.58969193     A.U. after   17 cycles
            NFock= 17  Conv=0.33D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739169508661D+03 PE=-9.635313569278D+03 EE= 2.584483181945D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Thu Jul  8 02:40:28 2021, MaxMem=  4294967296 cpu:      3012.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14146261D+03


 **** Warning!!: The largest beta MO coefficient is  0.14246169D+03

 Leave Link  801 at Thu Jul  8 02:40:28 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Thu Jul  8 02:40:31 2021, MaxMem=  4294967296 cpu:        42.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  8 02:40:31 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  8 02:46:00 2021, MaxMem=  4294967296 cpu:      4457.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 870000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D+02 1.93D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D+01 7.06D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.62D-01 6.79D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-03 3.96D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.15D-05 7.25D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-07 4.39D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.44D-09 3.59D-06.
     27 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-11 2.96D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.46D-13 1.80D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.48D-15 4.50D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.32D-16 2.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   622 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.14 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  8 03:07:44 2021, MaxMem=  4294967296 cpu:     17905.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Thu Jul  8 03:08:02 2021, MaxMem=  4294967296 cpu:       238.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  8 03:08:02 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  8 03:11:58 2021, MaxMem=  4294967296 cpu:      3259.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Dipole        = 6.78163435D-01-8.52488629D-01-5.53973166D+00
 Polarizability= 1.82851616D+02-1.17055428D+00 1.46443488D+02
                 1.66172265D+00 3.97396261D+00 1.39136833D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000600   -0.000010359    0.000000256
      2        6          -0.000000837   -0.000006751    0.000001401
      3        6           0.000001429   -0.000009963    0.000002252
      4        1           0.000004675   -0.000009379   -0.000000977
      5        1          -0.000001361   -0.000006578    0.000003853
      6        1           0.000000709   -0.000012719    0.000003291
      7        7          -0.000000647   -0.000002787    0.000001907
      8        1          -0.000003833   -0.000008514    0.000007195
      9        1           0.000000605    0.000000766   -0.000000575
     10        1          -0.000003751    0.000000046    0.000004064
     11        8           0.000004057   -0.000015661    0.000001327
     12        1           0.000002931   -0.000016109    0.000001912
     13        8           0.000003205   -0.000009253    0.000000503
     14       29          -0.000000530   -0.000000332    0.000001186
     15       17          -0.000006173   -0.000002983    0.000008244
     16        6           0.000002139    0.000004304   -0.000004054
     17        6          -0.000000067    0.000008645   -0.000002858
     18        6          -0.000001625    0.000013519   -0.000002604
     19        1          -0.000003838    0.000012533    0.000000626
     20        1          -0.000002871    0.000017104   -0.000002211
     21        1           0.000000055    0.000014813   -0.000004942
     22        7          -0.000001239    0.000006425    0.000000384
     23        1           0.000002650    0.000010458   -0.000006814
     24        1          -0.000004740    0.000007977    0.000002675
     25        1          -0.000002239    0.000009118   -0.000000762
     26        8           0.000003574    0.000004770   -0.000006432
     27        1           0.000004809    0.000001346   -0.000006386
     28        8           0.000002313   -0.000000434   -0.000002460
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017104 RMS     0.000006090
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  8 03:11:58 2021, MaxMem=  4294967296 cpu:         5.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000002253 RMS     0.000000607
 Search for a local minimum.
 Step number  28 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .60745D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.60D-07 DEPred=-1.49D-08 R= 1.75D+01
 Trust test= 1.75D+01 RLast= 5.35D-03 DXMaxT set to 1.76D-01
 ITU=  0 -1  0  1  1  0  0 -1  1  0 -1  0  0  0  0 -1  0 -1  1  1
 ITU=  1  1  1  1  0  0  1  0
     Eigenvalues ---    0.00084   0.00125   0.00244   0.00282   0.00305
     Eigenvalues ---    0.00325   0.00380   0.00414   0.00878   0.01058
     Eigenvalues ---    0.01328   0.01419   0.01630   0.01695   0.02033
     Eigenvalues ---    0.02327   0.02731   0.02917   0.03175   0.03213
     Eigenvalues ---    0.03624   0.03987   0.04030   0.04313   0.04459
     Eigenvalues ---    0.04729   0.04778   0.04839   0.04965   0.04993
     Eigenvalues ---    0.05098   0.05408   0.05743   0.06394   0.06896
     Eigenvalues ---    0.07831   0.08076   0.08388   0.09033   0.09682
     Eigenvalues ---    0.11197   0.12825   0.13187   0.13479   0.13979
     Eigenvalues ---    0.15932   0.16196   0.16539   0.16754   0.17824
     Eigenvalues ---    0.19857   0.21220   0.23853   0.25246   0.29489
     Eigenvalues ---    0.30145   0.30707   0.31453   0.33150   0.33855
     Eigenvalues ---    0.34193   0.35906   0.35976   0.36101   0.36290
     Eigenvalues ---    0.36349   0.36958   0.37420   0.47036   0.47092
     Eigenvalues ---    0.48007   0.48165   0.50896   0.51544   0.55200
     Eigenvalues ---    0.56231   0.80827   0.82760
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-4.36466208D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  4.07D-06 SmlDif=  1.00D-05
 RMS Error=  0.6551117308D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.03457    0.01494    0.04941   -0.10571    0.00679
 Iteration  1 RMS(Cart)=  0.00033643 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000007
 ITry= 1 IFail=0 DXMaxC= 1.50D-03 DCOld= 1.00D+10 DXMaxT= 1.76D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.86696   0.00000   0.00000   0.00000   0.00000   2.86696
    R2        2.45954   0.00000   0.00000   0.00000   0.00000   2.45954
    R3        2.30491   0.00000   0.00000   0.00000   0.00000   2.30491
    R4        2.87717   0.00000   0.00001   0.00000   0.00001   2.87718
    R5        2.78004   0.00000   0.00001   0.00000   0.00000   2.78005
    R6        2.05708   0.00000   0.00000   0.00000   0.00000   2.05708
    R7        2.05229   0.00000   0.00000   0.00000   0.00000   2.05229
    R8        2.04884   0.00000   0.00000   0.00000   0.00000   2.04885
    R9        2.05226   0.00000   0.00000   0.00000   0.00000   2.05225
   R10        1.91219   0.00000   0.00000   0.00000   0.00000   1.91219
   R11        1.90808   0.00000   0.00000   0.00000   0.00000   1.90808
   R12        3.86190   0.00000   0.00006  -0.00002   0.00003   3.86194
   R13        1.81351   0.00000   0.00000   0.00000   0.00000   1.81351
   R14        3.81741   0.00000  -0.00008   0.00001  -0.00007   3.81734
   R15        4.60870   0.00000  -0.00003   0.00000  -0.00003   4.60867
   R16        3.86941   0.00000  -0.00002   0.00001  -0.00001   3.86940
   R17        3.81102   0.00000   0.00007  -0.00001   0.00006   3.81108
   R18        2.85133   0.00000   0.00000   0.00000   0.00000   2.85133
   R19        2.45382   0.00000   0.00000   0.00000   0.00000   2.45382
   R20        2.31005   0.00000   0.00000   0.00000   0.00000   2.31005
   R21        2.87587   0.00000   0.00000   0.00000   0.00000   2.87587
   R22        4.04219   0.00000   0.00000   0.00000   0.00000   4.04220
   R23        2.78261   0.00000   0.00000   0.00000   0.00000   2.78261
   R24        2.05615   0.00000   0.00000   0.00000   0.00000   2.05615
   R25        2.05269   0.00000   0.00000   0.00000   0.00000   2.05269
   R26        2.04938   0.00000   0.00000   0.00000   0.00000   2.04938
   R27        2.04729   0.00000   0.00000   0.00000   0.00000   2.04729
   R28        1.91229   0.00000   0.00000   0.00000   0.00000   1.91229
   R29        1.90682   0.00000   0.00000   0.00000   0.00000   1.90682
   R30        1.82136   0.00000   0.00000   0.00000   0.00000   1.82136
    A1        2.09727   0.00000  -0.00001   0.00000  -0.00002   2.09725
    A2        2.11428   0.00000   0.00002   0.00000   0.00003   2.11430
    A3        2.07085   0.00000  -0.00001   0.00000  -0.00001   2.07084
    A4        1.99859   0.00000  -0.00004   0.00000  -0.00004   1.99855
    A5        1.86917   0.00000   0.00003   0.00000   0.00002   1.86919
    A6        1.82529   0.00000   0.00002   0.00001   0.00003   1.82532
    A7        1.97714   0.00000  -0.00002  -0.00001  -0.00003   1.97711
    A8        1.91227   0.00000  -0.00001   0.00000  -0.00001   1.91226
    A9        1.87134   0.00000   0.00003   0.00001   0.00003   1.87137
   A10        1.94634   0.00000  -0.00001   0.00000  -0.00002   1.94633
   A11        1.90049   0.00000  -0.00001  -0.00001  -0.00001   1.90047
   A12        1.95227   0.00000   0.00000   0.00001   0.00000   1.95227
   A13        1.89793   0.00000   0.00001   0.00000   0.00001   1.89794
   A14        1.90132   0.00000   0.00000   0.00000   0.00000   1.90132
   A15        1.86294   0.00000   0.00001   0.00000   0.00001   1.86295
   A16        1.92080   0.00000  -0.00001  -0.00001  -0.00002   1.92079
   A17        1.91364   0.00000   0.00000   0.00001   0.00001   1.91365
   A18        1.91787   0.00000   0.00006   0.00001   0.00007   1.91794
   A19        1.85643   0.00000  -0.00001   0.00000  -0.00002   1.85641
   A20        1.91657   0.00000  -0.00003  -0.00002  -0.00004   1.91653
   A21        1.93774   0.00000  -0.00002   0.00001  -0.00001   1.93773
   A22        1.98486   0.00000   0.00001   0.00000   0.00001   1.98487
   A23        1.99998   0.00000   0.00005  -0.00001   0.00004   2.00003
   A24        1.40760   0.00000   0.00002   0.00000   0.00002   1.40762
   A25        1.71155   0.00000   0.00013   0.00000   0.00013   1.71168
   A26        1.75974   0.00000   0.00001  -0.00003  -0.00002   1.75972
   A27        2.79174   0.00000  -0.00014   0.00001  -0.00014   2.79160
   A28        1.73809   0.00000   0.00000   0.00002   0.00002   1.73811
   A29        2.80343   0.00000   0.00004  -0.00002   0.00002   2.80345
   A30        1.58869   0.00000  -0.00005   0.00003  -0.00002   1.58867
   A31        1.73349   0.00000  -0.00006   0.00001  -0.00005   1.73344
   A32        1.76806   0.00000   0.00002   0.00000   0.00002   1.76808
   A33        1.41635   0.00000  -0.00001  -0.00001  -0.00001   1.41633
   A34        2.00846   0.00000   0.00000   0.00000   0.00000   2.00846
   A35        2.13574   0.00000   0.00000   0.00000   0.00000   2.13574
   A36        2.13847   0.00000   0.00000   0.00000   0.00000   2.13847
   A37        1.98032   0.00000   0.00000   0.00000   0.00000   1.98031
   A38        2.47932   0.00000   0.00000   0.00000   0.00000   2.47932
   A39        1.87584   0.00000   0.00000   0.00000   0.00000   1.87584
   A40        1.82841   0.00000   0.00000   0.00000   0.00000   1.82842
   A41        1.98282   0.00000   0.00000   0.00001   0.00001   1.98283
   A42        1.90655   0.00000   0.00000  -0.00001  -0.00001   1.90654
   A43        1.69528   0.00000   0.00000   0.00001   0.00000   1.69528
   A44        1.64492   0.00000   0.00001  -0.00001   0.00000   1.64492
   A45        1.88127   0.00000   0.00000   0.00000   0.00000   1.88127
   A46        1.93821   0.00000   0.00000   0.00001   0.00001   1.93822
   A47        1.92869   0.00000   0.00000   0.00000  -0.00001   1.92868
   A48        1.89926   0.00000   0.00000   0.00000   0.00000   1.89926
   A49        1.89699   0.00000   0.00000   0.00000   0.00000   1.89699
   A50        1.89476   0.00000   0.00000   0.00000   0.00000   1.89476
   A51        1.95006   0.00000   0.00000   0.00000   0.00000   1.95006
   A52        1.82391   0.00000  -0.00001  -0.00001  -0.00001   1.82390
   A53        1.98926   0.00000   0.00001   0.00000   0.00001   1.98927
   A54        1.92325   0.00000   0.00000   0.00000   0.00000   1.92325
   A55        1.91764   0.00000  -0.00001   0.00001   0.00000   1.91764
   A56        1.85462   0.00000   0.00000   0.00000   0.00000   1.85462
   A57        1.93676   0.00000   0.00000   0.00000   0.00000   1.93676
   A58        2.00481   0.00000  -0.00002   0.00000  -0.00001   2.00480
    D1       -0.68258   0.00000  -0.00030  -0.00003  -0.00033  -0.68290
    D2       -2.89028   0.00000  -0.00027  -0.00001  -0.00028  -2.89056
    D3        1.41056   0.00000  -0.00032  -0.00002  -0.00034   1.41022
    D4        2.50231   0.00000  -0.00030  -0.00003  -0.00034   2.50197
    D5        0.29461   0.00000  -0.00027  -0.00002  -0.00029   0.29432
    D6       -1.68774   0.00000  -0.00033  -0.00002  -0.00035  -1.68809
    D7        0.06280   0.00000  -0.00003   0.00000  -0.00002   0.06278
    D8       -3.12102   0.00000  -0.00002   0.00001  -0.00001  -3.12103
    D9        0.03463   0.00000   0.00003   0.00003   0.00006   0.03469
   D10       -3.06431   0.00000   0.00003   0.00003   0.00005  -3.06426
   D11       -1.00514   0.00000   0.00004   0.00001   0.00005  -1.00509
   D12       -3.09951   0.00000   0.00003   0.00002   0.00005  -3.09945
   D13        1.12899   0.00000   0.00003   0.00002   0.00005   1.12904
   D14        1.14552   0.00000   0.00003   0.00000   0.00003   1.14555
   D15       -0.94885   0.00000   0.00003   0.00001   0.00003  -0.94881
   D16       -3.00353   0.00000   0.00002   0.00000   0.00003  -3.00351
   D17       -3.04909   0.00000   0.00004   0.00000   0.00004  -3.04905
   D18        1.13973   0.00000   0.00004   0.00001   0.00005   1.13978
   D19       -0.91496   0.00000   0.00004   0.00001   0.00004  -0.91491
   D20        1.65532   0.00000   0.00037  -0.00003   0.00034   1.65566
   D21       -2.59167   0.00000   0.00035  -0.00003   0.00032  -2.59135
   D22       -0.45732   0.00000   0.00037  -0.00001   0.00036  -0.45696
   D23       -0.56506   0.00000   0.00041  -0.00002   0.00039  -0.56467
   D24        1.47113   0.00000   0.00039  -0.00002   0.00037   1.47150
   D25       -2.67770   0.00000   0.00041   0.00000   0.00041  -2.67729
   D26       -2.67690   0.00000   0.00042  -0.00002   0.00040  -2.67650
   D27       -0.64071   0.00000   0.00040  -0.00002   0.00038  -0.64033
   D28        1.49364   0.00000   0.00042   0.00000   0.00042   1.49406
   D29        0.39345   0.00000  -0.00029   0.00002  -0.00027   0.39317
   D30       -1.32500   0.00000  -0.00028   0.00000  -0.00028  -1.32528
   D31       -3.09068   0.00000  -0.00025   0.00000  -0.00025  -3.09093
   D32        1.55449   0.00000  -0.00020   0.00009  -0.00010   1.55439
   D33       -1.72173   0.00000  -0.00031   0.00004  -0.00027  -1.72201
   D34        2.84300   0.00000  -0.00030   0.00002  -0.00028   2.84273
   D35        1.07732   0.00000  -0.00026   0.00001  -0.00025   1.07707
   D36       -0.56069   0.00000  -0.00021   0.00011  -0.00010  -0.56079
   D37        2.51344   0.00000  -0.00026   0.00004  -0.00022   2.51322
   D38        0.79499   0.00000  -0.00025   0.00002  -0.00023   0.79477
   D39       -0.97069   0.00000  -0.00021   0.00001  -0.00020  -0.97089
   D40       -2.60870   0.00000  -0.00016   0.00011  -0.00005  -2.60875
   D41       -0.24541   0.00000   0.00015  -0.00003   0.00013  -0.24528
   D42        1.44204   0.00000   0.00029  -0.00003   0.00026   1.44230
   D43       -1.92196   0.00000   0.00007   0.00007   0.00014  -1.92182
   D44       -3.06713   0.00000   0.00030  -0.00002   0.00027  -3.06686
   D45       -2.55659   0.00000   0.00021   0.00003   0.00024  -2.55636
   D46        1.64722   0.00000   0.00021   0.00003   0.00024   1.64746
   D47       -0.36984   0.00000   0.00021   0.00004   0.00025  -0.36959
   D48       -0.94062   0.00000   0.00031  -0.00007   0.00024  -0.94038
   D49       -3.01999   0.00000   0.00031  -0.00007   0.00024  -3.01975
   D50        1.24613   0.00000   0.00031  -0.00006   0.00025   1.24638
   D51        1.97874   0.00000   0.00009   0.00003   0.00012   1.97886
   D52       -0.10063   0.00000   0.00009   0.00003   0.00012  -0.10051
   D53       -2.11769   0.00000   0.00009   0.00004   0.00013  -2.11756
   D54        0.23158   0.00000   0.00006   0.00003   0.00010   0.23167
   D55       -1.84779   0.00000   0.00007   0.00004   0.00010  -1.84769
   D56        2.41833   0.00000   0.00006   0.00004   0.00011   2.41844
   D57        1.57551   0.00000  -0.00008  -0.00014  -0.00023   1.57529
   D58        2.70732   0.00000   0.00001  -0.00008  -0.00007   2.70725
   D59       -1.83078   0.00000   0.00001  -0.00006  -0.00005  -1.83082
   D60       -0.12350   0.00000  -0.00006  -0.00004  -0.00010  -0.12361
   D61       -0.76097   0.00000   0.00001   0.00000   0.00000  -0.76097
   D62       -0.73444   0.00000   0.00000  -0.00001  -0.00001  -0.73445
   D63       -2.96824   0.00000   0.00001  -0.00001  -0.00001  -2.96825
   D64        1.31710   0.00000   0.00001  -0.00001   0.00000   1.31709
   D65        2.41444   0.00000   0.00001   0.00000   0.00000   2.41444
   D66        2.44097   0.00000   0.00000  -0.00001  -0.00001   2.44096
   D67        0.20717   0.00000   0.00000  -0.00001  -0.00001   0.20716
   D68       -1.79068   0.00000   0.00001  -0.00001  -0.00001  -1.79068
   D69       -3.09566   0.00000   0.00000   0.00000   0.00000  -3.09565
   D70        0.01206   0.00000   0.00000   0.00000   0.00001   0.01207
   D71       -0.01662   0.00000   0.00005   0.00004   0.00009  -0.01653
   D72       -3.12188   0.00000   0.00005   0.00004   0.00009  -3.12179
   D73       -1.08166   0.00000   0.00001   0.00001   0.00002  -1.08164
   D74        1.02493   0.00000   0.00001   0.00001   0.00002   1.02495
   D75        1.06792   0.00000   0.00002   0.00001   0.00002   1.06794
   D76       -3.10867   0.00000   0.00001   0.00001   0.00002  -3.10865
   D77       -3.11435   0.00000   0.00001   0.00001   0.00002  -3.11433
   D78       -1.00775   0.00000   0.00001   0.00001   0.00002  -1.00773
   D79       -0.28315   0.00000  -0.00006  -0.00002  -0.00008  -0.28323
   D80        1.73639   0.00000  -0.00006  -0.00003  -0.00009   1.73629
   D81       -2.50900   0.00000  -0.00007  -0.00003  -0.00009  -2.50910
   D82       -2.48894   0.00000  -0.00006  -0.00003  -0.00008  -2.48902
   D83       -0.46941   0.00000  -0.00006  -0.00003  -0.00009  -0.46950
   D84        1.56839   0.00000  -0.00007  -0.00003  -0.00010   1.56829
   D85       -2.91447   0.00000  -0.00005  -0.00003  -0.00008  -2.91454
   D86       -0.89493   0.00000  -0.00006  -0.00003  -0.00009  -0.89502
   D87        1.14287   0.00000  -0.00006  -0.00003  -0.00009   1.14277
   D88        1.67911   0.00000  -0.00006  -0.00002  -0.00008   1.67904
   D89       -2.58454   0.00000  -0.00006  -0.00003  -0.00009  -2.58462
   D90       -0.54674   0.00000  -0.00007  -0.00003  -0.00009  -0.54683
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001498     0.001800     YES
 RMS     Displacement     0.000336     0.001200     YES
 Predicted change in Energy=-3.573482D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5171         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.3015         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.2197         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5225         -DE/DX =    0.0                 !
 ! R5    R(2,7)                  1.4711         -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.0886         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.086          -DE/DX =    0.0                 !
 ! R8    R(3,5)                  1.0842         -DE/DX =    0.0                 !
 ! R9    R(3,6)                  1.086          -DE/DX =    0.0                 !
 ! R10   R(7,9)                  1.0119         -DE/DX =    0.0                 !
 ! R11   R(7,10)                 1.0097         -DE/DX =    0.0                 !
 ! R12   R(7,14)                 2.0436         -DE/DX =    0.0                 !
 ! R13   R(11,12)                0.9597         -DE/DX =    0.0                 !
 ! R14   R(13,14)                2.0201         -DE/DX =    0.0                 !
 ! R15   R(14,15)                2.4388         -DE/DX =    0.0                 !
 ! R16   R(14,22)                2.0476         -DE/DX =    0.0                 !
 ! R17   R(14,28)                2.0167         -DE/DX =    0.0                 !
 ! R18   R(16,17)                1.5089         -DE/DX =    0.0                 !
 ! R19   R(16,26)                1.2985         -DE/DX =    0.0                 !
 ! R20   R(16,28)                1.2224         -DE/DX =    0.0                 !
 ! R21   R(17,18)                1.5218         -DE/DX =    0.0                 !
 ! R22   R(17,20)                2.139          -DE/DX =    0.0                 !
 ! R23   R(17,22)                1.4725         -DE/DX =    0.0                 !
 ! R24   R(17,23)                1.0881         -DE/DX =    0.0                 !
 ! R25   R(18,19)                1.0862         -DE/DX =    0.0                 !
 ! R26   R(18,20)                1.0845         -DE/DX =    0.0                 !
 ! R27   R(18,21)                1.0834         -DE/DX =    0.0                 !
 ! R28   R(22,24)                1.0119         -DE/DX =    0.0                 !
 ! R29   R(22,25)                1.009          -DE/DX =    0.0                 !
 ! R30   R(26,27)                0.9638         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             120.1647         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             121.1393         -DE/DX =    0.0                 !
 ! A3    A(11,1,13)            118.6507         -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              114.5108         -DE/DX =    0.0                 !
 ! A5    A(1,2,7)              107.0954         -DE/DX =    0.0                 !
 ! A6    A(1,2,8)              104.5816         -DE/DX =    0.0                 !
 ! A7    A(3,2,7)              113.2818         -DE/DX =    0.0                 !
 ! A8    A(3,2,8)              109.5652         -DE/DX =    0.0                 !
 ! A9    A(7,2,8)              107.2197         -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              111.5172         -DE/DX =    0.0                 !
 ! A11   A(2,3,5)              108.8899         -DE/DX =    0.0                 !
 ! A12   A(2,3,6)              111.8566         -DE/DX =    0.0                 !
 ! A13   A(4,3,5)              108.7435         -DE/DX =    0.0                 !
 ! A14   A(4,3,6)              108.9375         -DE/DX =    0.0                 !
 ! A15   A(5,3,6)              106.7385         -DE/DX =    0.0                 !
 ! A16   A(2,7,9)              110.0538         -DE/DX =    0.0                 !
 ! A17   A(2,7,10)             109.6435         -DE/DX =    0.0                 !
 ! A18   A(2,7,14)             109.8858         -DE/DX =    0.0                 !
 ! A19   A(9,7,10)             106.3654         -DE/DX =    0.0                 !
 ! A20   A(9,7,14)             109.8113         -DE/DX =    0.0                 !
 ! A21   A(10,7,14)            111.0243         -DE/DX =    0.0                 !
 ! A22   A(1,11,12)            113.7244         -DE/DX =    0.0                 !
 ! A23   A(1,13,14)            114.5907         -DE/DX =    0.0                 !
 ! A24   A(7,14,13)             80.6497         -DE/DX =    0.0                 !
 ! A25   A(7,14,15)             98.0647         -DE/DX =    0.0                 !
 ! A26   A(7,14,22)            100.8258         -DE/DX =    0.0                 !
 ! A27   A(7,14,28)            159.9547         -DE/DX =    0.0                 !
 ! A28   A(13,14,15)            99.5854         -DE/DX =    0.0                 !
 ! A29   A(13,14,22)           160.6247         -DE/DX =    0.0                 !
 ! A30   A(13,14,28)            91.0252         -DE/DX =    0.0                 !
 ! A31   A(15,14,22)            99.3217         -DE/DX =    0.0                 !
 ! A32   A(15,14,28)           101.3026         -DE/DX =    0.0                 !
 ! A33   A(22,14,28)            81.1508         -DE/DX =    0.0                 !
 ! A34   A(17,16,26)           115.0765         -DE/DX =    0.0                 !
 ! A35   A(17,16,28)           122.3687         -DE/DX =    0.0                 !
 ! A36   A(26,16,28)           122.5251         -DE/DX =    0.0                 !
 ! A37   A(16,17,18)           113.4637         -DE/DX =    0.0                 !
 ! A38   A(16,17,20)           142.0544         -DE/DX =    0.0                 !
 ! A39   A(16,17,22)           107.4777         -DE/DX =    0.0                 !
 ! A40   A(16,17,23)           104.7603         -DE/DX =    0.0                 !
 ! A41   A(18,17,22)           113.607          -DE/DX =    0.0                 !
 ! A42   A(18,17,23)           109.2371         -DE/DX =    0.0                 !
 ! A43   A(20,17,22)            97.1322         -DE/DX =    0.0                 !
 ! A44   A(20,17,23)            94.2471         -DE/DX =    0.0                 !
 ! A45   A(22,17,23)           107.789          -DE/DX =    0.0                 !
 ! A46   A(17,18,19)           111.0515         -DE/DX =    0.0                 !
 ! A47   A(17,18,21)           110.5057         -DE/DX =    0.0                 !
 ! A48   A(19,18,20)           108.8195         -DE/DX =    0.0                 !
 ! A49   A(19,18,21)           108.6894         -DE/DX =    0.0                 !
 ! A50   A(20,18,21)           108.5617         -DE/DX =    0.0                 !
 ! A51   A(14,22,17)           111.7302         -DE/DX =    0.0                 !
 ! A52   A(14,22,24)           104.5025         -DE/DX =    0.0                 !
 ! A53   A(14,22,25)           113.9764         -DE/DX =    0.0                 !
 ! A54   A(17,22,24)           110.1941         -DE/DX =    0.0                 !
 ! A55   A(17,22,25)           109.8725         -DE/DX =    0.0                 !
 ! A56   A(24,22,25)           106.2619         -DE/DX =    0.0                 !
 ! A57   A(16,26,27)           110.968          -DE/DX =    0.0                 !
 ! A58   A(14,28,16)           114.8673         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -39.1087         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)          -165.6007         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,8)            80.8189         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           143.3718         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)            16.8799         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,8)           -96.7005         -DE/DX =    0.0                 !
 ! D7    D(2,1,11,12)            3.5981         -DE/DX =    0.0                 !
 ! D8    D(13,1,11,12)        -178.8212         -DE/DX =    0.0                 !
 ! D9    D(2,1,13,14)            1.9839         -DE/DX =    0.0                 !
 ! D10   D(11,1,13,14)        -175.5723         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            -57.5905         -DE/DX =    0.0                 !
 ! D12   D(1,2,3,5)           -177.5886         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,6)             64.6864         -DE/DX =    0.0                 !
 ! D14   D(7,2,3,4)             65.6333         -DE/DX =    0.0                 !
 ! D15   D(7,2,3,5)            -54.3648         -DE/DX =    0.0                 !
 ! D16   D(7,2,3,6)           -172.0898         -DE/DX =    0.0                 !
 ! D17   D(8,2,3,4)           -174.7            -DE/DX =    0.0                 !
 ! D18   D(8,2,3,5)             65.3018         -DE/DX =    0.0                 !
 ! D19   D(8,2,3,6)            -52.4232         -DE/DX =    0.0                 !
 ! D20   D(1,2,7,9)             94.8428         -DE/DX =    0.0                 !
 ! D21   D(1,2,7,10)          -148.4919         -DE/DX =    0.0                 !
 ! D22   D(1,2,7,14)           -26.2024         -DE/DX =    0.0                 !
 ! D23   D(3,2,7,9)            -32.3756         -DE/DX =    0.0                 !
 ! D24   D(3,2,7,10)            84.2897         -DE/DX =    0.0                 !
 ! D25   D(3,2,7,14)          -153.4208         -DE/DX =    0.0                 !
 ! D26   D(8,2,7,9)           -153.3752         -DE/DX =    0.0                 !
 ! D27   D(8,2,7,10)           -36.7099         -DE/DX =    0.0                 !
 ! D28   D(8,2,7,14)            85.5796         -DE/DX =    0.0                 !
 ! D29   D(2,7,14,13)           22.5428         -DE/DX =    0.0                 !
 ! D30   D(2,7,14,15)          -75.917          -DE/DX =    0.0                 !
 ! D31   D(2,7,14,22)         -177.0832         -DE/DX =    0.0                 !
 ! D32   D(2,7,14,28)           89.066          -DE/DX =    0.0                 !
 ! D33   D(9,7,14,13)          -98.6481         -DE/DX =    0.0                 !
 ! D34   D(9,7,14,15)          162.8921         -DE/DX =    0.0                 !
 ! D35   D(9,7,14,22)           61.7259         -DE/DX =    0.0                 !
 ! D36   D(9,7,14,28)          -32.1249         -DE/DX =    0.0                 !
 ! D37   D(10,7,14,13)         144.0095         -DE/DX =    0.0                 !
 ! D38   D(10,7,14,15)          45.5497         -DE/DX =    0.0                 !
 ! D39   D(10,7,14,22)         -55.6165         -DE/DX =    0.0                 !
 ! D40   D(10,7,14,28)        -149.4673         -DE/DX =    0.0                 !
 ! D41   D(1,13,14,7)          -14.0607         -DE/DX =    0.0                 !
 ! D42   D(1,13,14,15)          82.6229         -DE/DX =    0.0                 !
 ! D43   D(1,13,14,22)        -110.12           -DE/DX =    0.0                 !
 ! D44   D(1,13,14,28)        -175.7337         -DE/DX =    0.0                 !
 ! D45   D(7,14,22,17)        -146.4821         -DE/DX =    0.0                 !
 ! D46   D(7,14,22,24)          94.3788         -DE/DX =    0.0                 !
 ! D47   D(7,14,22,25)         -21.1901         -DE/DX =    0.0                 !
 ! D48   D(13,14,22,17)        -53.8937         -DE/DX =    0.0                 !
 ! D49   D(13,14,22,24)       -173.0328         -DE/DX =    0.0                 !
 ! D50   D(13,14,22,25)         71.3982         -DE/DX =    0.0                 !
 ! D51   D(15,14,22,17)        113.3733         -DE/DX =    0.0                 !
 ! D52   D(15,14,22,24)         -5.7658         -DE/DX =    0.0                 !
 ! D53   D(15,14,22,25)       -121.3348         -DE/DX =    0.0                 !
 ! D54   D(28,14,22,17)         13.2684         -DE/DX =    0.0                 !
 ! D55   D(28,14,22,24)       -105.8708         -DE/DX =    0.0                 !
 ! D56   D(28,14,22,25)        138.5603         -DE/DX =    0.0                 !
 ! D57   D(7,14,28,16)          90.2703         -DE/DX =    0.0                 !
 ! D58   D(13,14,28,16)        155.1178         -DE/DX =    0.0                 !
 ! D59   D(15,14,28,16)       -104.8957         -DE/DX =    0.0                 !
 ! D60   D(22,14,28,16)         -7.0762         -DE/DX =    0.0                 !
 ! D61   D(26,16,17,18)        -43.6006         -DE/DX =    0.0                 !
 ! D62   D(26,16,17,20)        -42.0802         -DE/DX =    0.0                 !
 ! D63   D(26,16,17,22)       -170.0678         -DE/DX =    0.0                 !
 ! D64   D(26,16,17,23)         75.464          -DE/DX =    0.0                 !
 ! D65   D(28,16,17,18)        138.3371         -DE/DX =    0.0                 !
 ! D66   D(28,16,17,20)        139.8575         -DE/DX =    0.0                 !
 ! D67   D(28,16,17,22)         11.87           -DE/DX =    0.0                 !
 ! D68   D(28,16,17,23)       -102.5982         -DE/DX =    0.0                 !
 ! D69   D(17,16,26,27)       -177.368          -DE/DX =    0.0                 !
 ! D70   D(28,16,26,27)          0.6909         -DE/DX =    0.0                 !
 ! D71   D(17,16,28,14)         -0.9523         -DE/DX =    0.0                 !
 ! D72   D(26,16,28,14)       -178.8707         -DE/DX =    0.0                 !
 ! D73   D(16,17,18,19)        -61.9748         -DE/DX =    0.0                 !
 ! D74   D(16,17,18,21)         58.7244         -DE/DX =    0.0                 !
 ! D75   D(22,17,18,19)         61.1872         -DE/DX =    0.0                 !
 ! D76   D(22,17,18,21)       -178.1136         -DE/DX =    0.0                 !
 ! D77   D(23,17,18,19)       -178.4388         -DE/DX =    0.0                 !
 ! D78   D(23,17,18,21)        -57.7397         -DE/DX =    0.0                 !
 ! D79   D(16,17,22,14)        -16.2233         -DE/DX =    0.0                 !
 ! D80   D(16,17,22,24)         99.4876         -DE/DX =    0.0                 !
 ! D81   D(16,17,22,25)       -143.7554         -DE/DX =    0.0                 !
 ! D82   D(18,17,22,14)       -142.6059         -DE/DX =    0.0                 !
 ! D83   D(18,17,22,24)        -26.895          -DE/DX =    0.0                 !
 ! D84   D(18,17,22,25)         89.862          -DE/DX =    0.0                 !
 ! D85   D(20,17,22,14)       -166.9866         -DE/DX =    0.0                 !
 ! D86   D(20,17,22,24)        -51.2757         -DE/DX =    0.0                 !
 ! D87   D(20,17,22,25)         65.4813         -DE/DX =    0.0                 !
 ! D88   D(23,17,22,14)         96.2062         -DE/DX =    0.0                 !
 ! D89   D(23,17,22,24)       -148.083          -DE/DX =    0.0                 !
 ! D90   D(23,17,22,25)        -31.3259         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   19       0.162 Angstoms.
 Leave Link  103 at Thu Jul  8 03:12:04 2021, MaxMem=  4294967296 cpu:        79.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.478468   -0.613413    0.914529
      2          6           0       -2.855586   -0.058346   -0.446117
      3          6           0       -4.046377   -0.745227   -1.100571
      4          1           0       -3.876357   -1.811466   -1.217545
      5          1           0       -4.208763   -0.308850   -2.079703
      6          1           0       -4.961206   -0.594141   -0.535175
      7          7           0       -1.640964   -0.084723   -1.275717
      8          1           0       -3.095305    0.986850   -0.258868
      9          1           0       -1.616113   -0.932446   -1.827680
     10          1           0       -1.661794    0.681901   -1.932506
     11          8           0       -3.405823   -0.967431    1.756353
     12          1           0       -4.295662   -0.891021    1.405197
     13          8           0       -1.311857   -0.696032    1.260758
     14         29           0        0.016671    0.015101   -0.084622
     15         17           0       -0.091871    2.391143    0.454341
     16          6           0        2.602590   -0.787758    0.466073
     17          6           0        2.716002   -0.627854   -1.029998
     18          6           0        4.006598    0.047255   -1.471135
     19          1           0        4.074674    1.056066   -1.074170
     20          1           0        4.031034    0.095131   -2.554289
     21          1           0        4.866003   -0.518204   -1.131449
     22          7           0        1.500947    0.062251   -1.494368
     23          1           0        2.691156   -1.643321   -1.420000
     24          1           0        1.689250    1.047048   -1.631243
     25          1           0        1.223395   -0.300103   -2.394275
     26          8           0        3.682576   -1.197593    1.059186
     27          1           0        3.532857   -1.318060    2.003654
     28          8           0        1.559352   -0.581815    1.069040
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.517128   0.000000
     3  C    2.556627   1.522531   0.000000
     4  H    2.816942   2.170369   1.086026   0.000000
     5  H    3.471614   2.135987   1.084202   1.763992   0.000000
     6  H    2.875065   2.174544   1.086007   1.767598   1.741588
     7  N    2.403770   1.471135   2.500591   2.825245   2.700041
     8  H    2.078025   1.088560   2.147812   3.059359   2.496812
     9  H    2.892257   2.051599   2.543605   2.500729   2.678475
    10  H    3.232709   2.045106   2.900871   3.410622   2.736842
    11  O    1.301531   2.445419   2.936273   3.126958   3.974138
    12  H    1.902633   2.488882   2.522355   2.811016   3.534262
    13  O    1.219706   2.388131   3.613294   3.736688   4.438542
    14  Cu   2.760263   2.895848   4.256596   4.446968   4.683971
    15  Cl   3.864580   3.801177   5.281354   5.897411   5.537160
    16  C    5.103789   5.581740   6.831175   6.771950   7.287308
    17  C    5.546523   5.630973   6.763767   6.700397   7.011136
    18  C    6.941467   6.939120   8.100356   8.103094   8.245564
    19  H    7.048813   7.047331   8.318463   8.453531   8.455142
    20  H    7.410017   7.203713   8.250095   8.243108   8.263334
    21  H    7.624720   7.765571   8.915325   8.837919   9.126577
    22  N    4.700538   4.482494   5.619600   5.701127   5.751619
    23  H    5.765046   5.850380   6.804628   6.572785   7.058676
    24  H    5.158291   4.825138   6.032519   6.270426   6.068454
    25  H    4.974951   4.526793   5.444475   5.447603   5.441266
    26  O    6.190368   6.805247   8.037780   7.918195   8.539070
    27  H    6.149696   6.957045   8.210308   8.094198   8.810505
    28  O    4.040899   4.696956   6.013162   6.023906   6.577252
                    6          7          8          9         10
     6  H    0.000000
     7  N    3.439755   0.000000
     8  H    2.461192   2.073007   0.000000
     9  H    3.602036   1.011887   2.886673   0.000000
    10  H    3.803542   1.009712   2.224637   1.618392   0.000000
    11  O    2.794578   3.617645   2.824314   4.006192   4.401092
    12  H    2.072712   3.858088   2.781433   4.199189   4.533388
    13  O    4.068600   2.629775   2.884795   3.112380   3.495439
    14  Cu   5.035219   2.043631   3.264820   2.569451   2.583901
    15  Cl   5.796679   3.394511   3.391360   4.310125   3.329145
    16  C    7.632234   4.640673   6.011720   4.804132   5.108625
    17  C    7.693212   4.397559   6.080559   4.415461   4.657798
    18  C    9.039298   5.652483   7.265635   5.718550   5.722439
    19  H    9.201132   5.831855   7.216516   6.075114   5.812384
    20  H    9.241877   5.817100   7.539816   5.785684   5.756666
    21  H    9.845575   6.522986   8.149173   6.532546   6.685363
    22  N    6.565845   3.152937   4.848389   3.288857   3.252516
    23  H    7.774467   4.606225   6.461359   4.384531   4.961603
    24  H    6.937106   3.535199   4.977851   3.857773   3.384315
    25  H    6.464673   3.082549   4.986720   2.963729   3.082512
    26  O    8.810284   5.918643   7.242149   6.039900   6.406638
    27  H    8.894876   6.248506   7.373205   6.429596   6.817449
    28  O    6.715008   3.998376   5.088209   4.312482   4.580616
                   11         12         13         14         15
    11  O    0.000000
    12  H    0.959668   0.000000
    13  O    2.168862   2.993655   0.000000
    14  Cu   4.008494   4.651541   2.020085   0.000000
    15  Cl   4.894644   5.417434   3.416040   2.438820   0.000000
    16  C    6.148018   6.962650   3.995352   2.763119   4.167214
    17  C    6.734672   7.427171   4.634206   2.931470   4.381981
    18  C    8.148021   8.836355   6.025088   4.224094   5.098894
    19  H    8.250105   8.944324   6.126700   4.304672   4.634530
    20  H    8.661265   9.272750   6.612640   4.713891   5.596594
    21  H    8.772931   9.513657   6.627235   4.989618   5.963183
    22  N    5.975267   6.551098   4.009686   2.047604   3.429034
    23  H    6.907908   7.573857   4.909983   3.418548   5.247408
    24  H    6.441561   6.985360   4.517593   2.500895   3.054283
    25  H    6.253215   6.726452   4.465818   2.624887   4.133684
    26  O    7.126318   7.991620   5.023600   4.027131   5.243216
    27  H    6.951934   7.862965   4.940655   4.301370   5.412690
    28  O    5.027331   5.872801   2.879868   2.016707   3.455846
                   16         17         18         19         20
    16  C    0.000000
    17  C    1.508860   0.000000
    18  C    2.534020   1.521845   0.000000
    19  H    2.817635   2.164145   1.086239   0.000000
    20  H    3.455797   2.139037   1.084487   1.765235   0.000000
    21  H    2.783483   2.155184   1.083378   1.762898   1.760065
    22  N    2.404051   1.472496   2.505804   2.790753   2.743329
    23  H    2.072945   1.088068   2.142673   3.052934   2.470648
    24  H    2.932480   2.054511   2.528898   2.449624   2.691117
    25  H    3.212722   2.048549   2.952807   3.422231   2.839833
    26  O    1.298506   2.371404   2.838514   3.127927   3.853539
    27  H    1.873706   3.216626   3.763333   3.924671   4.797931
    28  O    1.222428   2.397065   3.582909   3.688204   4.438016
                   21         22         23         24         25
    21  H    0.000000
    22  N    3.433983   0.000000
    23  H    2.465585   2.081131   0.000000
    24  H    3.576531   1.011938   2.878633   0.000000
    25  H    3.861463   1.009044   2.215349   1.616804   0.000000
    26  O    2.580882   3.587109   2.707018   4.031150   4.333527
    27  H    3.499418   4.274351   3.540574   4.712229   5.070665
    28  O    3.972424   2.643727   2.933104   3.156201   3.490958
                   26         27         28
    26  O    0.000000
    27  H    0.963820   0.000000
    28  O    2.210738   2.304406   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.91D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.545570    0.929729    0.031135
      2          6           0        2.818172   -0.506283   -0.375358
      3          6           0        3.961432   -0.676032   -1.366439
      4          1           0        3.789405   -0.105690   -2.274498
      5          1           0        4.048692   -1.725254   -1.625306
      6          1           0        4.914556   -0.379035   -0.938938
      7          7           0        1.545882   -1.069407   -0.853279
      8          1           0        3.065007   -1.012633    0.556116
      9          1           0        1.485307   -0.984783   -1.859800
     10          1           0        1.513827   -2.057598   -0.648417
     11          8           0        3.534473    1.752899    0.227206
     12          1           0        4.395555    1.374172    0.037298
     13          8           0        1.408146    1.325481    0.224340
     14         29           0       -0.020006   -0.088476    0.019759
     15         17           0        0.114257   -1.123222    2.224099
     16          6           0       -2.553631    0.996792   -0.174564
     17          6           0       -2.777919   -0.274032   -0.956459
     18          6           0       -4.101390   -0.955071   -0.639250
     19          1           0       -4.145841   -1.254723    0.403894
     20          1           0       -4.205866   -1.837189   -1.261394
     21          1           0       -4.930147   -0.288178   -0.844491
     22          7           0       -1.604394   -1.137492   -0.743106
     23          1           0       -2.776028    0.037856   -1.998867
     24          1           0       -1.807950   -1.836096   -0.039874
     25          1           0       -1.391837   -1.642855   -1.590217
     26          8           0       -3.584584    1.782040   -0.093085
     27          1           0       -3.364971    2.591418    0.381917
     28          8           0       -1.469995    1.281935    0.314063
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9009280      0.2971474      0.2875663
 Leave Link  202 at Thu Jul  8 03:12:04 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42579-102.73154 -39.82851 -34.89141 -34.89024
 Alpha  occ. eigenvalues --  -34.85451 -19.80322 -19.80180 -19.76361 -19.76023
 Alpha  occ. eigenvalues --  -14.88228 -14.87942 -10.79781 -10.79668 -10.68851
 Alpha  occ. eigenvalues --  -10.68359 -10.61659 -10.60799  -9.80859  -7.45790
 Alpha  occ. eigenvalues --   -7.45663  -7.45661  -4.81138  -3.25888  -3.25697
 Alpha  occ. eigenvalues --   -3.18540  -1.32365  -1.32105  -1.22965  -1.22635
 Alpha  occ. eigenvalues --   -1.09183  -1.08771  -0.91273  -0.90919  -0.84380
 Alpha  occ. eigenvalues --   -0.81142  -0.80803  -0.77119  -0.74392  -0.67877
 Alpha  occ. eigenvalues --   -0.67282  -0.66211  -0.65244  -0.62922  -0.61402
 Alpha  occ. eigenvalues --   -0.59802  -0.59183  -0.58906  -0.58397  -0.57057
 Alpha  occ. eigenvalues --   -0.56130  -0.55073  -0.54162  -0.53997  -0.52696
 Alpha  occ. eigenvalues --   -0.52252  -0.51007  -0.50780  -0.49290  -0.48318
 Alpha  occ. eigenvalues --   -0.46447  -0.45834  -0.44992  -0.44655  -0.44031
 Alpha  occ. eigenvalues --   -0.42616  -0.41727  -0.38232  -0.33860  -0.32925
 Alpha  occ. eigenvalues --   -0.32896
 Alpha virt. eigenvalues --   -0.00905  -0.00385   0.01009   0.01654   0.02123
 Alpha virt. eigenvalues --    0.02563   0.03271   0.03738   0.04244   0.04773
 Alpha virt. eigenvalues --    0.05371   0.05660   0.06433   0.06641   0.06943
 Alpha virt. eigenvalues --    0.07645   0.07822   0.08498   0.08755   0.09770
 Alpha virt. eigenvalues --    0.10145   0.10668   0.11259   0.11467   0.11951
 Alpha virt. eigenvalues --    0.12566   0.13296   0.13793   0.14044   0.14507
 Alpha virt. eigenvalues --    0.14677   0.14771   0.15075   0.15545   0.15789
 Alpha virt. eigenvalues --    0.16270   0.16630   0.16863   0.17182   0.17625
 Alpha virt. eigenvalues --    0.17895   0.18382   0.18759   0.19079   0.19438
 Alpha virt. eigenvalues --    0.19805   0.20097   0.20373   0.20766   0.21187
 Alpha virt. eigenvalues --    0.22068   0.22223   0.23241   0.23535   0.24156
 Alpha virt. eigenvalues --    0.24375   0.25427   0.25776   0.26098   0.26663
 Alpha virt. eigenvalues --    0.27206   0.27398   0.27909   0.28898   0.29330
 Alpha virt. eigenvalues --    0.29965   0.30368   0.30563   0.31226   0.31753
 Alpha virt. eigenvalues --    0.32499   0.32837   0.33525   0.33691   0.34332
 Alpha virt. eigenvalues --    0.34838   0.35487   0.36381   0.36814   0.37288
 Alpha virt. eigenvalues --    0.38209   0.39193   0.39284   0.39723   0.40762
 Alpha virt. eigenvalues --    0.41185   0.41998   0.42477   0.43444   0.44249
 Alpha virt. eigenvalues --    0.45050   0.45609   0.46293   0.47685   0.48650
 Alpha virt. eigenvalues --    0.48947   0.49815   0.51660   0.52816   0.53909
 Alpha virt. eigenvalues --    0.54953   0.56545   0.57607   0.58359   0.59835
 Alpha virt. eigenvalues --    0.62369   0.63777   0.71598   0.73857   0.75041
 Alpha virt. eigenvalues --    0.77022   0.77660   0.79069   0.79539   0.80338
 Alpha virt. eigenvalues --    0.81129   0.82672   0.83322   0.84405   0.84784
 Alpha virt. eigenvalues --    0.86170   0.86428   0.86965   0.88228   0.89941
 Alpha virt. eigenvalues --    0.91228   0.92744   0.95975   0.98103   0.98235
 Alpha virt. eigenvalues --    1.00496   1.01352   1.02695   1.04641   1.05605
 Alpha virt. eigenvalues --    1.05915   1.06885   1.07415   1.07974   1.09476
 Alpha virt. eigenvalues --    1.10317   1.10902   1.12514   1.13387   1.14067
 Alpha virt. eigenvalues --    1.15483   1.16749   1.17584   1.19412   1.20416
 Alpha virt. eigenvalues --    1.21652   1.23031   1.23350   1.24080   1.24979
 Alpha virt. eigenvalues --    1.26024   1.27880   1.29609   1.30960   1.31943
 Alpha virt. eigenvalues --    1.33189   1.35261   1.37169   1.37467   1.38080
 Alpha virt. eigenvalues --    1.39815   1.41635   1.43547   1.44327   1.45468
 Alpha virt. eigenvalues --    1.46417   1.48176   1.49068   1.50983   1.52857
 Alpha virt. eigenvalues --    1.54655   1.57297   1.58839   1.62662   1.63229
 Alpha virt. eigenvalues --    1.64115   1.67599   1.68738   1.70235   1.71279
 Alpha virt. eigenvalues --    1.75042   1.77574   1.79450   1.80406   1.80879
 Alpha virt. eigenvalues --    1.83153   1.87515   1.88651   1.91493   1.92373
 Alpha virt. eigenvalues --    1.93009   1.94305   1.96578   1.98341   1.99349
 Alpha virt. eigenvalues --    1.99808   2.02614   2.03014   2.05701   2.08236
 Alpha virt. eigenvalues --    2.11365   2.11532   2.12349   2.13862   2.14202
 Alpha virt. eigenvalues --    2.15201   2.15648   2.16474   2.19268   2.19727
 Alpha virt. eigenvalues --    2.22254   2.24633   2.25703   2.26520   2.27329
 Alpha virt. eigenvalues --    2.28528   2.34628   2.36158   2.37207   2.38458
 Alpha virt. eigenvalues --    2.38741   2.39426   2.42047   2.42148   2.44186
 Alpha virt. eigenvalues --    2.44877   2.47084   2.48202   2.49663   2.50643
 Alpha virt. eigenvalues --    2.51914   2.53586   2.54556   2.54999   2.57153
 Alpha virt. eigenvalues --    2.57965   2.60365   2.61873   2.62209   2.64120
 Alpha virt. eigenvalues --    2.66302   2.68111   2.69091   2.70890   2.71981
 Alpha virt. eigenvalues --    2.73066   2.76066   2.76681   2.78599   2.80012
 Alpha virt. eigenvalues --    2.81754   2.83414   2.85056   2.85597   2.87253
 Alpha virt. eigenvalues --    2.89048   2.90918   2.93277   2.95609   2.97315
 Alpha virt. eigenvalues --    2.99559   3.00955   3.01185   3.02489   3.03385
 Alpha virt. eigenvalues --    3.04384   3.06666   3.08135   3.12177   3.13120
 Alpha virt. eigenvalues --    3.17760   3.18454   3.21639   3.22020   3.36338
 Alpha virt. eigenvalues --    3.38995   3.40253   3.41222   3.48745   3.49661
 Alpha virt. eigenvalues --    3.53281   3.54174   3.59926   3.60901   3.62488
 Alpha virt. eigenvalues --    3.64227   3.66635   3.66994   3.69356   3.69498
 Alpha virt. eigenvalues --    3.95934   4.13124   4.24408   4.45884   4.48813
 Alpha virt. eigenvalues --    4.56435   4.59493   4.61087   4.65193   4.66670
 Alpha virt. eigenvalues --    4.69524   4.72961   4.90668   4.91815   4.93822
 Alpha virt. eigenvalues --    4.98477  40.65732
  Beta  occ. eigenvalues -- -325.42538-102.73156 -39.79901 -34.85556 -34.85484
  Beta  occ. eigenvalues --  -34.84676 -19.80319 -19.80174 -19.76197 -19.75859
  Beta  occ. eigenvalues --  -14.88017 -14.87735 -10.79785 -10.79673 -10.68855
  Beta  occ. eigenvalues --  -10.68363 -10.61656 -10.60795  -9.80861  -7.45795
  Beta  occ. eigenvalues --   -7.45665  -7.45663  -4.74434  -3.16489  -3.15493
  Beta  occ. eigenvalues --   -3.15459  -1.32258  -1.32004  -1.22729  -1.22387
  Beta  occ. eigenvalues --   -1.08837  -1.08410  -0.91173  -0.90800  -0.84384
  Beta  occ. eigenvalues --   -0.81100  -0.80726  -0.76922  -0.74248  -0.67160
  Beta  occ. eigenvalues --   -0.66484  -0.66003  -0.62791  -0.62308  -0.60775
  Beta  occ. eigenvalues --   -0.58926  -0.58406  -0.58028  -0.56493  -0.54841
  Beta  occ. eigenvalues --   -0.53956  -0.52832  -0.51829  -0.51503  -0.51070
  Beta  occ. eigenvalues --   -0.50684  -0.49891  -0.49236  -0.48568  -0.46417
  Beta  occ. eigenvalues --   -0.45834  -0.44977  -0.44288  -0.43457  -0.43204
  Beta  occ. eigenvalues --   -0.42078  -0.41000  -0.33486  -0.32893  -0.32854
  Beta virt. eigenvalues --   -0.03587  -0.00868  -0.00363   0.01054   0.01659
  Beta virt. eigenvalues --    0.02144   0.02587   0.03281   0.03771   0.04249
  Beta virt. eigenvalues --    0.04789   0.05394   0.05672   0.06443   0.06649
  Beta virt. eigenvalues --    0.06947   0.07666   0.07846   0.08518   0.08780
  Beta virt. eigenvalues --    0.09802   0.10174   0.10681   0.11277   0.11477
  Beta virt. eigenvalues --    0.11965   0.12588   0.13310   0.13805   0.14060
  Beta virt. eigenvalues --    0.14518   0.14688   0.14784   0.15097   0.15565
  Beta virt. eigenvalues --    0.15877   0.16312   0.16747   0.16889   0.17211
  Beta virt. eigenvalues --    0.17640   0.17926   0.18401   0.18772   0.19178
  Beta virt. eigenvalues --    0.19452   0.19814   0.20139   0.20404   0.20787
  Beta virt. eigenvalues --    0.21227   0.22117   0.22274   0.23291   0.23606
  Beta virt. eigenvalues --    0.24215   0.24432   0.25491   0.25845   0.26172
  Beta virt. eigenvalues --    0.26728   0.27255   0.27455   0.27982   0.28940
  Beta virt. eigenvalues --    0.29376   0.29996   0.30405   0.30617   0.31258
  Beta virt. eigenvalues --    0.31791   0.32525   0.32902   0.33553   0.33740
  Beta virt. eigenvalues --    0.34372   0.34886   0.35546   0.36424   0.36866
  Beta virt. eigenvalues --    0.37363   0.38272   0.39243   0.39348   0.39815
  Beta virt. eigenvalues --    0.40786   0.41266   0.42064   0.42508   0.43522
  Beta virt. eigenvalues --    0.44384   0.45089   0.45662   0.46333   0.47781
  Beta virt. eigenvalues --    0.48748   0.49064   0.49968   0.51764   0.52926
  Beta virt. eigenvalues --    0.53991   0.55048   0.56641   0.57733   0.58459
  Beta virt. eigenvalues --    0.60075   0.62621   0.63916   0.71877   0.73900
  Beta virt. eigenvalues --    0.75178   0.77092   0.77861   0.79089   0.79601
  Beta virt. eigenvalues --    0.80365   0.81163   0.82821   0.83468   0.84438
  Beta virt. eigenvalues --    0.84843   0.86233   0.86476   0.86990   0.88354
  Beta virt. eigenvalues --    0.90022   0.91396   0.92824   0.96082   0.98248
  Beta virt. eigenvalues --    0.98313   1.00547   1.01438   1.02766   1.04681
  Beta virt. eigenvalues --    1.05665   1.06139   1.07003   1.07477   1.08028
  Beta virt. eigenvalues --    1.09610   1.10406   1.10966   1.12569   1.13424
  Beta virt. eigenvalues --    1.14149   1.15663   1.16877   1.17680   1.19497
  Beta virt. eigenvalues --    1.20541   1.21734   1.23087   1.23390   1.24137
  Beta virt. eigenvalues --    1.25113   1.26113   1.28021   1.29655   1.31004
  Beta virt. eigenvalues --    1.31995   1.33294   1.35634   1.37227   1.37504
  Beta virt. eigenvalues --    1.38228   1.39896   1.41863   1.43646   1.44403
  Beta virt. eigenvalues --    1.45596   1.46484   1.48302   1.49234   1.51032
  Beta virt. eigenvalues --    1.52990   1.54819   1.57401   1.58962   1.62765
  Beta virt. eigenvalues --    1.63391   1.64229   1.67717   1.68873   1.70347
  Beta virt. eigenvalues --    1.71359   1.75190   1.77851   1.80013   1.80890
  Beta virt. eigenvalues --    1.81002   1.83555   1.87628   1.88712   1.91625
  Beta virt. eigenvalues --    1.92546   1.93128   1.94506   1.96707   1.98403
  Beta virt. eigenvalues --    1.99393   1.99922   2.02697   2.03274   2.05875
  Beta virt. eigenvalues --    2.08505   2.11456   2.11661   2.12535   2.13962
  Beta virt. eigenvalues --    2.14309   2.15263   2.15776   2.16571   2.19448
  Beta virt. eigenvalues --    2.19817   2.22363   2.24739   2.25766   2.26646
  Beta virt. eigenvalues --    2.27362   2.29209   2.34839   2.36551   2.37327
  Beta virt. eigenvalues --    2.38642   2.39051   2.39818   2.42582   2.42639
  Beta virt. eigenvalues --    2.44361   2.45027   2.47181   2.48427   2.49928
  Beta virt. eigenvalues --    2.50886   2.52329   2.53885   2.54708   2.55270
  Beta virt. eigenvalues --    2.57433   2.58838   2.60553   2.61950   2.62400
  Beta virt. eigenvalues --    2.64607   2.67030   2.68212   2.69355   2.71361
  Beta virt. eigenvalues --    2.72168   2.73398   2.76181   2.76959   2.78783
  Beta virt. eigenvalues --    2.81066   2.82087   2.83708   2.85123   2.85797
  Beta virt. eigenvalues --    2.87465   2.90024   2.92054   2.93757   2.96114
  Beta virt. eigenvalues --    2.97445   2.99842   3.01236   3.01834   3.02854
  Beta virt. eigenvalues --    3.03662   3.04561   3.08098   3.09460   3.12469
  Beta virt. eigenvalues --    3.13457   3.18080   3.18657   3.21736   3.22145
  Beta virt. eigenvalues --    3.36470   3.39253   3.40310   3.41284   3.48825
  Beta virt. eigenvalues --    3.49743   3.53326   3.54207   3.59945   3.60915
  Beta virt. eigenvalues --    3.62503   3.64246   3.66664   3.67047   3.69421
  Beta virt. eigenvalues --    3.69578   3.96451   4.14831   4.26047   4.45981
  Beta virt. eigenvalues --    4.48883   4.56472   4.59557   4.61142   4.65238
  Beta virt. eigenvalues --    4.66827   4.69619   4.72984   4.90712   4.91935
  Beta virt. eigenvalues --    4.93921   4.98563  40.67736
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.825585  -0.750497   0.019697  -0.025037  -0.024853   0.061814
     2  C   -0.750497   6.768715  -0.060031  -0.007374  -0.059495  -0.093495
     3  C    0.019697  -0.060031   5.490764   0.375978   0.454439   0.395335
     4  H   -0.025037  -0.007374   0.375978   0.510601  -0.029726  -0.035137
     5  H   -0.024853  -0.059495   0.454439  -0.029726   0.504349  -0.030539
     6  H    0.061814  -0.093495   0.395335  -0.035137  -0.030539   0.561747
     7  N    0.170668  -0.131064  -0.105723  -0.001818  -0.018793   0.024645
     8  H   -0.108702   0.430779  -0.016770   0.007804  -0.003157  -0.015578
     9  H    0.030679  -0.096467   0.024078   0.002351  -0.002158  -0.000365
    10  H    0.030595  -0.077382  -0.013838   0.003623  -0.004052   0.000618
    11  O    0.308143  -0.039711  -0.010598  -0.000948   0.000690   0.000368
    12  H   -0.056697   0.035790   0.005610  -0.004281   0.004821   0.001121
    13  O    0.414471  -0.207635  -0.019318  -0.000150  -0.001575  -0.000395
    14  Cu  -0.373188   0.310789  -0.007067   0.004796   0.014558  -0.013910
    15  Cl  -0.004466  -0.044356   0.004199  -0.000917  -0.001709   0.001828
    16  C   -0.017931  -0.034686  -0.002824   0.000228  -0.000609  -0.000060
    17  C   -0.004082   0.041423   0.004999  -0.000472   0.001012  -0.000104
    18  C    0.006516  -0.003771   0.000002   0.000072   0.000014  -0.000029
    19  H    0.000771  -0.000587   0.000114  -0.000001   0.000004   0.000004
    20  H    0.000852  -0.000277   0.000043  -0.000002   0.000007   0.000000
    21  H   -0.000555   0.000434  -0.000089   0.000006   0.000000  -0.000004
    22  N   -0.044422   0.016002  -0.007359   0.000289  -0.000884   0.000058
    23  H   -0.001053   0.001837   0.000508  -0.000027   0.000112  -0.000023
    24  H   -0.005267  -0.001510  -0.000698  -0.000106  -0.000139   0.000054
    25  H   -0.006549   0.011383  -0.001133   0.000151   0.000194  -0.000163
    26  O    0.000443  -0.000911  -0.000051  -0.000004  -0.000005   0.000003
    27  H    0.000778  -0.001731   0.000068  -0.000004  -0.000010   0.000008
    28  O   -0.046907   0.024197  -0.005554   0.000141  -0.000054  -0.000137
               7          8          9         10         11         12
     1  C    0.170668  -0.108702   0.030679   0.030595   0.308143  -0.056697
     2  C   -0.131064   0.430779  -0.096467  -0.077382  -0.039711   0.035790
     3  C   -0.105723  -0.016770   0.024078  -0.013838  -0.010598   0.005610
     4  H   -0.001818   0.007804   0.002351   0.003623  -0.000948  -0.004281
     5  H   -0.018793  -0.003157  -0.002158  -0.004052   0.000690   0.004821
     6  H    0.024645  -0.015578  -0.000365   0.000618   0.000368   0.001121
     7  N    7.156095  -0.049187   0.340222   0.366608   0.004442   0.005448
     8  H   -0.049187   0.486406   0.004840  -0.007526   0.000917  -0.003453
     9  H    0.340222   0.004840   0.321687  -0.016667  -0.000367   0.000409
    10  H    0.366608  -0.007526  -0.016667   0.327057  -0.000722   0.000274
    11  O    0.004442   0.000917  -0.000367  -0.000722   7.986303   0.213502
    12  H    0.005448  -0.003453   0.000409   0.000274   0.213502   0.363612
    13  O    0.006920   0.000679   0.000443   0.006979  -0.051717   0.008589
    14  Cu  -0.267053   0.024449  -0.014845  -0.031486  -0.025176  -0.013765
    15  Cl   0.038660  -0.006223   0.004583   0.003599   0.003408   0.000579
    16  C   -0.005519   0.003126   0.004424  -0.002482  -0.001544  -0.001200
    17  C   -0.038246  -0.002648  -0.006005   0.004726   0.000276   0.001016
    18  C    0.004245   0.000153   0.000776   0.000198   0.000036   0.000052
    19  H    0.000692  -0.000085  -0.000084   0.000121   0.000001   0.000004
    20  H    0.000742  -0.000075   0.000154   0.000128   0.000002   0.000008
    21  H   -0.000695   0.000057  -0.000010  -0.000024  -0.000004  -0.000002
    22  N    0.049302   0.002059  -0.008930  -0.001496  -0.000116  -0.000495
    23  H   -0.002023  -0.000040  -0.000816  -0.000370  -0.000021   0.000032
    24  H   -0.000702   0.000743   0.001336  -0.000562   0.000101  -0.000022
    25  H   -0.006694   0.001223  -0.002087  -0.003109   0.000088  -0.000022
    26  O    0.000638  -0.000019   0.000070   0.000115  -0.000009  -0.000009
    27  H    0.000696  -0.000020   0.000127   0.000027  -0.000013  -0.000032
    28  O   -0.001966   0.002460  -0.001201   0.000769  -0.000710  -0.000150
              13         14         15         16         17         18
     1  C    0.414471  -0.373188  -0.004466  -0.017931  -0.004082   0.006516
     2  C   -0.207635   0.310789  -0.044356  -0.034686   0.041423  -0.003771
     3  C   -0.019318  -0.007067   0.004199  -0.002824   0.004999   0.000002
     4  H   -0.000150   0.004796  -0.000917   0.000228  -0.000472   0.000072
     5  H   -0.001575   0.014558  -0.001709  -0.000609   0.001012   0.000014
     6  H   -0.000395  -0.013910   0.001828  -0.000060  -0.000104  -0.000029
     7  N    0.006920  -0.267053   0.038660  -0.005519  -0.038246   0.004245
     8  H    0.000679   0.024449  -0.006223   0.003126  -0.002648   0.000153
     9  H    0.000443  -0.014845   0.004583   0.004424  -0.006005   0.000776
    10  H    0.006979  -0.031486   0.003599  -0.002482   0.004726   0.000198
    11  O   -0.051717  -0.025176   0.003408  -0.001544   0.000276   0.000036
    12  H    0.008589  -0.013765   0.000579  -0.001200   0.001016   0.000052
    13  O    8.127606   0.147305  -0.002796  -0.009503   0.005421   0.000082
    14  Cu   0.147305  29.307473  -0.016490  -0.347391   0.274807  -0.017320
    15  Cl  -0.002796  -0.016490  17.702547   0.010434  -0.022895  -0.001388
    16  C   -0.009503  -0.347391   0.010434   6.319280  -1.693371   0.019873
    17  C    0.005421   0.274807  -0.022895  -1.693371   8.112459   0.010276
    18  C    0.000082  -0.017320  -0.001388   0.019873   0.010276   5.276846
    19  H    0.000245   0.007148  -0.002142  -0.022286  -0.021596   0.400819
    20  H    0.000055   0.016036  -0.000367  -0.033721  -0.022095   0.429239
    21  H   -0.000147  -0.013474   0.000574   0.044151  -0.116496   0.432391
    22  N    0.007902  -0.205436   0.006129   0.196432  -0.245283  -0.037224
    23  H   -0.000032  -0.000486  -0.001699  -0.039444   0.394053  -0.031538
    24  H    0.001185  -0.079209   0.009563   0.065031  -0.123912   0.009923
    25  H   -0.000780   0.004222   0.000731   0.010943  -0.046307  -0.004091
    26  O    0.000484   0.003352   0.001395   0.310402  -0.075762  -0.033768
    27  H    0.000293   0.003548  -0.001130   0.026094  -0.034723   0.004504
    28  O    0.018565   0.117270  -0.002418   0.385758  -0.089170  -0.001044
              19         20         21         22         23         24
     1  C    0.000771   0.000852  -0.000555  -0.044422  -0.001053  -0.005267
     2  C   -0.000587  -0.000277   0.000434   0.016002   0.001837  -0.001510
     3  C    0.000114   0.000043  -0.000089  -0.007359   0.000508  -0.000698
     4  H   -0.000001  -0.000002   0.000006   0.000289  -0.000027  -0.000106
     5  H    0.000004   0.000007   0.000000  -0.000884   0.000112  -0.000139
     6  H    0.000004   0.000000  -0.000004   0.000058  -0.000023   0.000054
     7  N    0.000692   0.000742  -0.000695   0.049302  -0.002023  -0.000702
     8  H   -0.000085  -0.000075   0.000057   0.002059  -0.000040   0.000743
     9  H   -0.000084   0.000154  -0.000010  -0.008930  -0.000816   0.001336
    10  H    0.000121   0.000128  -0.000024  -0.001496  -0.000370  -0.000562
    11  O    0.000001   0.000002  -0.000004  -0.000116  -0.000021   0.000101
    12  H    0.000004   0.000008  -0.000002  -0.000495   0.000032  -0.000022
    13  O    0.000245   0.000055  -0.000147   0.007902  -0.000032   0.001185
    14  Cu   0.007148   0.016036  -0.013474  -0.205436  -0.000486  -0.079209
    15  Cl  -0.002142  -0.000367   0.000574   0.006129  -0.001699   0.009563
    16  C   -0.022286  -0.033721   0.044151   0.196432  -0.039444   0.065031
    17  C   -0.021596  -0.022095  -0.116496  -0.245283   0.394053  -0.123912
    18  C    0.400819   0.429239   0.432391  -0.037224  -0.031538   0.009923
    19  H    0.518309  -0.033182  -0.031399  -0.006886   0.008154   0.002729
    20  H   -0.033182   0.518350  -0.022004  -0.018791  -0.010927  -0.006491
    21  H   -0.031399  -0.022004   0.511741   0.018920  -0.006745   0.001279
    22  N   -0.006886  -0.018791   0.018920   7.034674  -0.020953   0.384090
    23  H    0.008154  -0.010927  -0.006745  -0.020953   0.476257   0.004997
    24  H    0.002729  -0.006491   0.001279   0.384090   0.004997   0.325965
    25  H    0.003701  -0.001758  -0.001093   0.332397  -0.001244  -0.017391
    26  O   -0.005867   0.001229   0.006841   0.001626  -0.000711   0.001490
    27  H   -0.000020  -0.000224  -0.000449   0.004160  -0.000695   0.000352
    28  O   -0.000613  -0.000647  -0.000362   0.010422  -0.005243   0.010286
              25         26         27         28
     1  C   -0.006549   0.000443   0.000778  -0.046907
     2  C    0.011383  -0.000911  -0.001731   0.024197
     3  C   -0.001133  -0.000051   0.000068  -0.005554
     4  H    0.000151  -0.000004  -0.000004   0.000141
     5  H    0.000194  -0.000005  -0.000010  -0.000054
     6  H   -0.000163   0.000003   0.000008  -0.000137
     7  N   -0.006694   0.000638   0.000696  -0.001966
     8  H    0.001223  -0.000019  -0.000020   0.002460
     9  H   -0.002087   0.000070   0.000127  -0.001201
    10  H   -0.003109   0.000115   0.000027   0.000769
    11  O    0.000088  -0.000009  -0.000013  -0.000710
    12  H   -0.000022  -0.000009  -0.000032  -0.000150
    13  O   -0.000780   0.000484   0.000293   0.018565
    14  Cu   0.004222   0.003352   0.003548   0.117270
    15  Cl   0.000731   0.001395  -0.001130  -0.002418
    16  C    0.010943   0.310402   0.026094   0.385758
    17  C   -0.046307  -0.075762  -0.034723  -0.089170
    18  C   -0.004091  -0.033768   0.004504  -0.001044
    19  H    0.003701  -0.005867  -0.000020  -0.000613
    20  H   -0.001758   0.001229  -0.000224  -0.000647
    21  H   -0.001093   0.006841  -0.000449  -0.000362
    22  N    0.332397   0.001626   0.004160   0.010422
    23  H   -0.001244  -0.000711  -0.000695  -0.005243
    24  H   -0.017391   0.001490   0.000352   0.010286
    25  H    0.333951  -0.000813  -0.000002   0.003562
    26  O   -0.000813   8.097694   0.237999  -0.114292
    27  H   -0.000002   0.237999   0.312001  -0.005792
    28  O    0.003562  -0.114292  -0.005792   8.121081
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.078855   0.077855  -0.009296   0.001820   0.001706  -0.005070
     2  C    0.077855  -0.077935   0.011626  -0.002245  -0.000489   0.003968
     3  C   -0.009296   0.011626  -0.003842   0.000489  -0.000347   0.000126
     4  H    0.001820  -0.002245   0.000489  -0.000253  -0.000133   0.000370
     5  H    0.001706  -0.000489  -0.000347  -0.000133   0.000305   0.000072
     6  H   -0.005070   0.003968   0.000126   0.000370   0.000072   0.000412
     7  N   -0.023723   0.022078  -0.006412   0.000798  -0.000132  -0.000998
     8  H    0.007984  -0.008471   0.001628  -0.000223  -0.000252   0.000811
     9  H   -0.001219   0.001384  -0.000068   0.000044   0.000031  -0.000058
    10  H   -0.002543   0.002252   0.000144   0.000077   0.000123  -0.000143
    11  O   -0.000253  -0.003324   0.001423   0.000025  -0.000048   0.000274
    12  H    0.002592  -0.000951  -0.000738  -0.000103  -0.000019  -0.000088
    13  O   -0.001385  -0.002783   0.002410   0.000051  -0.000032   0.000052
    14  Cu   0.026284  -0.021134   0.001996  -0.000644  -0.000640   0.001046
    15  Cl  -0.001418   0.000685   0.000375   0.000040   0.000055  -0.000064
    16  C    0.013676  -0.012814   0.001361  -0.000159  -0.000050   0.000102
    17  C   -0.011857   0.011621  -0.001106   0.000179   0.000069  -0.000102
    18  C   -0.000191   0.000098  -0.000015   0.000000   0.000001   0.000000
    19  H   -0.000169   0.000146  -0.000018   0.000001   0.000001  -0.000001
    20  H   -0.000101   0.000120  -0.000019   0.000002   0.000001  -0.000001
    21  H    0.000087  -0.000082   0.000010  -0.000001   0.000000   0.000000
    22  N    0.005879  -0.007299   0.001958  -0.000011  -0.000061   0.000063
    23  H   -0.000224   0.000289  -0.000066   0.000002   0.000001  -0.000002
    24  H    0.000747  -0.000862   0.000204  -0.000005   0.000008   0.000005
    25  H    0.000842  -0.000885   0.000043  -0.000042  -0.000018   0.000027
    26  O    0.000036  -0.000006  -0.000005   0.000000   0.000000   0.000000
    27  H    0.000254  -0.000196   0.000016  -0.000002   0.000000   0.000001
    28  O   -0.000088   0.001055  -0.000248   0.000003   0.000027  -0.000017
               7          8          9         10         11         12
     1  C   -0.023723   0.007984  -0.001219  -0.002543  -0.000253   0.002592
     2  C    0.022078  -0.008471   0.001384   0.002252  -0.003324  -0.000951
     3  C   -0.006412   0.001628  -0.000068   0.000144   0.001423  -0.000738
     4  H    0.000798  -0.000223   0.000044   0.000077   0.000025  -0.000103
     5  H   -0.000132  -0.000252   0.000031   0.000123  -0.000048  -0.000019
     6  H   -0.000998   0.000811  -0.000058  -0.000143   0.000274  -0.000088
     7  N    0.121317   0.003321  -0.002354  -0.004268   0.000004   0.000311
     8  H    0.003321  -0.001633   0.000025   0.000409  -0.000108  -0.000266
     9  H   -0.002354   0.000025  -0.002075   0.000283   0.000036   0.000002
    10  H   -0.004268   0.000409   0.000283  -0.003096   0.000033   0.000013
    11  O    0.000004  -0.000108   0.000036   0.000033   0.003307  -0.001007
    12  H    0.000311  -0.000266   0.000002   0.000013  -0.001007   0.000954
    13  O   -0.019921   0.000014   0.000379  -0.000031  -0.000100  -0.000087
    14  Cu  -0.001983  -0.002794   0.000059   0.003688  -0.000320   0.000096
    15  Cl  -0.002039   0.000234   0.000105  -0.000254  -0.000026   0.000004
    16  C    0.008878  -0.000966   0.000665   0.000402  -0.000195  -0.000010
    17  C   -0.009667   0.000875  -0.000650  -0.000262   0.000158   0.000013
    18  C   -0.000019   0.000001   0.000013  -0.000083  -0.000004  -0.000001
    19  H   -0.000068   0.000018  -0.000014  -0.000017   0.000001   0.000000
    20  H   -0.000116   0.000012  -0.000008  -0.000008   0.000000   0.000000
    21  H    0.000035  -0.000007   0.000010   0.000008   0.000000   0.000000
    22  N   -0.021141  -0.000492   0.001268   0.000438  -0.000021  -0.000044
    23  H    0.000157   0.000016  -0.000056   0.000012   0.000003   0.000002
    24  H    0.000631  -0.000111   0.000055  -0.000105  -0.000008   0.000002
    25  H    0.002126  -0.000107  -0.000071   0.000044  -0.000017  -0.000004
    26  O    0.000070   0.000000   0.000006  -0.000007  -0.000001   0.000001
    27  H    0.000149  -0.000014   0.000006   0.000003  -0.000006   0.000000
    28  O    0.005926  -0.000003  -0.000122  -0.000255  -0.000125   0.000050
              13         14         15         16         17         18
     1  C   -0.001385   0.026284  -0.001418   0.013676  -0.011857  -0.000191
     2  C   -0.002783  -0.021134   0.000685  -0.012814   0.011621   0.000098
     3  C    0.002410   0.001996   0.000375   0.001361  -0.001106  -0.000015
     4  H    0.000051  -0.000644   0.000040  -0.000159   0.000179   0.000000
     5  H   -0.000032  -0.000640   0.000055  -0.000050   0.000069   0.000001
     6  H    0.000052   0.001046  -0.000064   0.000102  -0.000102   0.000000
     7  N   -0.019921  -0.001983  -0.002039   0.008878  -0.009667  -0.000019
     8  H    0.000014  -0.002794   0.000234  -0.000966   0.000875   0.000001
     9  H    0.000379   0.000059   0.000105   0.000665  -0.000650   0.000013
    10  H   -0.000031   0.003688  -0.000254   0.000402  -0.000262  -0.000083
    11  O   -0.000100  -0.000320  -0.000026  -0.000195   0.000158  -0.000004
    12  H   -0.000087   0.000096   0.000004  -0.000010   0.000013  -0.000001
    13  O    0.073120  -0.008587  -0.000928  -0.002731   0.003234  -0.000354
    14  Cu  -0.008587   0.790051   0.011808   0.032593  -0.025834   0.000083
    15  Cl  -0.000928   0.011808  -0.007091  -0.002446   0.001760  -0.000266
    16  C   -0.002731   0.032593  -0.002446  -0.083394   0.071729   0.006542
    17  C    0.003234  -0.025834   0.001760   0.071729  -0.055349  -0.007972
    18  C   -0.000354   0.000083  -0.000266   0.006542  -0.007972   0.000945
    19  H   -0.000004  -0.001445   0.000132   0.002754  -0.002303  -0.000231
    20  H    0.000012  -0.000828   0.000040   0.002103  -0.001157  -0.000343
    21  H   -0.000004   0.001102  -0.000063  -0.003546   0.001875   0.001097
    22  N    0.004081   0.015824  -0.003804  -0.035486   0.030062   0.000133
    23  H    0.000073  -0.001869   0.000119   0.002276  -0.001874  -0.000045
    24  H   -0.000314   0.006046  -0.000396  -0.003995   0.003800  -0.000004
    25  H   -0.000282  -0.000773   0.000187  -0.000997   0.000279   0.000478
    26  O   -0.000195  -0.001207   0.000016  -0.000660  -0.001403   0.000153
    27  H   -0.000127   0.000254  -0.000022  -0.002216   0.001737   0.000245
    28  O   -0.011109  -0.021404   0.000218   0.008253  -0.014223   0.001254
              19         20         21         22         23         24
     1  C   -0.000169  -0.000101   0.000087   0.005879  -0.000224   0.000747
     2  C    0.000146   0.000120  -0.000082  -0.007299   0.000289  -0.000862
     3  C   -0.000018  -0.000019   0.000010   0.001958  -0.000066   0.000204
     4  H    0.000001   0.000002  -0.000001  -0.000011   0.000002  -0.000005
     5  H    0.000001   0.000001   0.000000  -0.000061   0.000001   0.000008
     6  H   -0.000001  -0.000001   0.000000   0.000063  -0.000002   0.000005
     7  N   -0.000068  -0.000116   0.000035  -0.021141   0.000157   0.000631
     8  H    0.000018   0.000012  -0.000007  -0.000492   0.000016  -0.000111
     9  H   -0.000014  -0.000008   0.000010   0.001268  -0.000056   0.000055
    10  H   -0.000017  -0.000008   0.000008   0.000438   0.000012  -0.000105
    11  O    0.000001   0.000000   0.000000  -0.000021   0.000003  -0.000008
    12  H    0.000000   0.000000   0.000000  -0.000044   0.000002   0.000002
    13  O   -0.000004   0.000012  -0.000004   0.004081   0.000073  -0.000314
    14  Cu  -0.001445  -0.000828   0.001102   0.015824  -0.001869   0.006046
    15  Cl   0.000132   0.000040  -0.000063  -0.003804   0.000119  -0.000396
    16  C    0.002754   0.002103  -0.003546  -0.035486   0.002276  -0.003995
    17  C   -0.002303  -0.001157   0.001875   0.030062  -0.001874   0.003800
    18  C   -0.000231  -0.000343   0.001097   0.000133  -0.000045  -0.000004
    19  H   -0.000419  -0.000173   0.000351   0.001268  -0.000103   0.000232
    20  H   -0.000173  -0.000118   0.000248   0.000245  -0.000086   0.000239
    21  H    0.000351   0.000248   0.000375  -0.000595   0.000193  -0.000186
    22  N    0.001268   0.000245  -0.000595   0.104448   0.001181  -0.005697
    23  H   -0.000103  -0.000086   0.000193   0.001181  -0.000444   0.000183
    24  H    0.000232   0.000239  -0.000186  -0.005697   0.000183  -0.003401
    25  H    0.000037   0.000094  -0.000059  -0.002112   0.000028   0.000210
    26  O    0.000000  -0.000021  -0.000024  -0.000412   0.000031   0.000020
    27  H    0.000068   0.000040  -0.000089  -0.000493   0.000068  -0.000049
    28  O    0.000009   0.000026   0.000002  -0.016425   0.000067  -0.000068
              25         26         27         28
     1  C    0.000842   0.000036   0.000254  -0.000088
     2  C   -0.000885  -0.000006  -0.000196   0.001055
     3  C    0.000043  -0.000005   0.000016  -0.000248
     4  H   -0.000042   0.000000  -0.000002   0.000003
     5  H   -0.000018   0.000000   0.000000   0.000027
     6  H    0.000027   0.000000   0.000001  -0.000017
     7  N    0.002126   0.000070   0.000149   0.005926
     8  H   -0.000107   0.000000  -0.000014  -0.000003
     9  H   -0.000071   0.000006   0.000006  -0.000122
    10  H    0.000044  -0.000007   0.000003  -0.000255
    11  O   -0.000017  -0.000001  -0.000006  -0.000125
    12  H   -0.000004   0.000001   0.000000   0.000050
    13  O   -0.000282  -0.000195  -0.000127  -0.011109
    14  Cu  -0.000773  -0.001207   0.000254  -0.021404
    15  Cl   0.000187   0.000016  -0.000022   0.000218
    16  C   -0.000997  -0.000660  -0.002216   0.008253
    17  C    0.000279  -0.001403   0.001737  -0.014223
    18  C    0.000478   0.000153   0.000245   0.001254
    19  H    0.000037   0.000000   0.000068   0.000009
    20  H    0.000094  -0.000021   0.000040   0.000026
    21  H   -0.000059  -0.000024  -0.000089   0.000002
    22  N   -0.002112  -0.000412  -0.000493  -0.016425
    23  H    0.000028   0.000031   0.000068   0.000067
    24  H    0.000210   0.000020  -0.000049  -0.000068
    25  H   -0.002378   0.000066  -0.000013   0.000598
    26  O    0.000066   0.003054   0.000330   0.000978
    27  H   -0.000013   0.000330  -0.000344   0.000330
    28  O    0.000598   0.000978   0.000330   0.079138
 Mulliken charges and spin densities:
               1          2
     1  C    0.599194   0.003370
     2  C   -0.030368  -0.006301
     3  C   -0.524780   0.001628
     4  H    0.199965   0.000079
     5  H    0.197556   0.000177
     6  H    0.142333   0.000786
     7  N   -0.540541   0.072958
     8  H    0.247787  -0.000097
     9  H    0.413824  -0.002324
    10  H    0.414280  -0.003145
    11  O   -0.386621  -0.000301
    12  H    0.439260   0.000724
    13  O   -0.453177   0.034452
    14  Cu   0.190545   0.801467
    15  Cl  -0.679233  -0.003040
    16  C    0.816395   0.001670
    17  C   -0.307301  -0.006366
    18  C   -0.465844   0.001516
    19  H    0.181934   0.000052
    20  H    0.183716   0.000202
    21  H    0.177159   0.000736
    22  N   -0.466186   0.072752
    23  H    0.238140  -0.000069
    24  H    0.416887  -0.002817
    25  H    0.390691  -0.002701
    26  O   -0.431557   0.000818
    27  H    0.454192  -0.000072
    28  O   -0.418252   0.033846
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.599194   0.003370
     2  C    0.217420  -0.006398
     3  C    0.015074   0.002669
     7  N    0.287564   0.067490
    11  O    0.052639   0.000423
    13  O   -0.453177   0.034452
    14  Cu   0.190545   0.801467
    15  Cl  -0.679233  -0.003040
    16  C    0.816395   0.001670
    17  C   -0.069161  -0.006435
    18  C    0.076964   0.002506
    22  N    0.341393   0.067234
    26  O    0.022635   0.000746
    28  O   -0.418252   0.033846
 APT charges:
               1
     1  C    1.588237
     2  C    0.275100
     3  C    0.008490
     4  H    0.014522
     5  H    0.030515
     6  H    0.000383
     7  N   -0.706714
     8  H    0.048468
     9  H    0.239386
    10  H    0.258443
    11  O   -0.977353
    12  H    0.459465
    13  O   -1.194716
    14  Cu   1.902921
    15  Cl  -0.996832
    16  C    1.590051
    17  C    0.292544
    18  C    0.033395
    19  H    0.007316
    20  H    0.015973
    21  H    0.026681
    22  N   -0.716973
    23  H    0.031910
    24  H    0.259026
    25  H    0.243587
    26  O   -0.968390
    27  H    0.438227
    28  O   -1.203662
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.588237
     2  C    0.323568
     3  C    0.053911
     7  N   -0.208886
    11  O   -0.517888
    13  O   -1.194716
    14  Cu   1.902921
    15  Cl  -0.996832
    16  C    1.590051
    17  C    0.324455
    18  C    0.083365
    22  N   -0.214360
    26  O   -0.530164
    28  O   -1.203662
 Electronic spatial extent (au):  <R**2>=           4133.4630
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              1.7237    Y=             -2.1668    Z=            -14.0806  Tot=             14.3502
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -25.6558   YY=            -86.2206   ZZ=           -103.0790
   XY=             -6.5832   XZ=             -3.9026   YZ=             14.3317
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             45.9960   YY=            -14.5688   ZZ=            -31.4272
   XY=             -6.5832   XZ=             -3.9026   YZ=             14.3317
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            108.3885  YYY=              9.2742  ZZZ=            -77.0518  XYY=            -34.5085
  XXY=             11.0702  XXZ=            -34.5415  XZZ=             -3.4804  YZZ=             14.8019
  YYZ=            -23.3526  XYZ=             -8.1685
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2628.2893 YYYY=           -704.2610 ZZZZ=           -822.6399 XXXY=             31.1661
 XXXZ=            -43.9504 YYYX=           -122.6205 YYYZ=             66.4012 ZZZX=             -4.9335
 ZZZY=             81.7053 XXYY=           -605.8125 XXZZ=           -678.0917 YYZZ=           -267.7294
 XXYZ=             49.1586 YYXZ=            -29.9137 ZZXY=             -3.4979
 N-N= 1.564071186742D+03 E-N=-9.635313569190D+03  KE= 2.739169508661D+03
  Exact polarizability: 182.852  -1.171 146.443   1.662   3.974 139.137
 Approx polarizability: 151.215  -1.505 131.123   2.889   1.899 127.122
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00231      -2.60249      -0.92863      -0.86810
     2  C(13)             -0.00216      -2.43312      -0.86820      -0.81160
     3  C(13)              0.00100       1.11982       0.39958       0.37353
     4  H(1)              -0.00003      -0.11410      -0.04071      -0.03806
     5  H(1)               0.00021       0.92301       0.32935       0.30788
     6  H(1)               0.00046       2.04816       0.73083       0.68319
     7  N(14)              0.06932      22.39697       7.99180       7.47082
     8  H(1)              -0.00004      -0.19277      -0.06879      -0.06430
     9  H(1)              -0.00115      -5.14016      -1.83414      -1.71457
    10  H(1)              -0.00149      -6.65089      -2.37320      -2.21850
    11  O(17)              0.00404      -2.45154      -0.87477      -0.81775
    12  H(1)               0.00037       1.63824       0.58457       0.54646
    13  O(17)              0.05246     -31.80317     -11.34816     -10.60840
    14  Cu(63)            -0.00165      -1.95310      -0.69692      -0.65148
    15  Cl(35)            -0.00295      -1.29224      -0.46110      -0.43104
    16  C(13)             -0.00254      -2.85274      -1.01793      -0.95157
    17  C(13)             -0.00204      -2.29692      -0.81960      -0.76617
    18  C(13)              0.00113       1.26570       0.45163       0.42219
    19  H(1)              -0.00004      -0.16084      -0.05739      -0.05365
    20  H(1)               0.00013       0.58570       0.20899       0.19537
    21  H(1)               0.00041       1.84875       0.65968       0.61668
    22  N(14)              0.06821      22.03868       7.86395       7.35131
    23  H(1)              -0.00005      -0.21517      -0.07678      -0.07177
    24  H(1)              -0.00145      -6.50344      -2.32059      -2.16931
    25  H(1)              -0.00127      -5.65865      -2.01915      -1.88752
    26  O(17)             -0.00017       0.10543       0.03762       0.03517
    27  H(1)               0.00001       0.02747       0.00980       0.00916
    28  O(17)              0.05474     -33.18411     -11.84092     -11.06903
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.012661      0.001679     -0.014340
     2   Atom        0.010670     -0.003579     -0.007090
     3   Atom        0.004655     -0.002362     -0.002293
     4   Atom        0.002003     -0.001730     -0.000272
     5   Atom        0.002168     -0.000927     -0.001241
     6   Atom        0.002366     -0.001294     -0.001072
     7   Atom        0.067651     -0.032582     -0.035069
     8   Atom        0.006582     -0.003408     -0.003174
     9   Atom       -0.002967     -0.010158      0.013125
    10   Atom       -0.002738      0.014032     -0.011294
    11   Atom        0.009221     -0.002208     -0.007012
    12   Atom        0.002571     -0.000979     -0.001592
    13   Atom        0.022779      0.051633     -0.074412
    14   Atom        2.145597      0.838448     -2.984046
    15   Atom       -0.004108     -0.003168      0.007276
    16   Atom        0.011399     -0.000453     -0.010946
    17   Atom        0.009299     -0.003577     -0.005721
    18   Atom        0.005827     -0.002920     -0.002906
    19   Atom        0.003292     -0.001625     -0.001667
    20   Atom        0.002291     -0.000829     -0.001462
    21   Atom        0.002378     -0.001118     -0.001260
    22   Atom        0.071060     -0.015031     -0.056030
    23   Atom        0.002815     -0.003114      0.000299
    24   Atom        0.001377      0.005875     -0.007252
    25   Atom       -0.002993     -0.001539      0.004532
    26   Atom        0.015864     -0.005565     -0.010299
    27   Atom        0.001581      0.000694     -0.002275
    28   Atom        0.027678      0.049596     -0.077274
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.002885     -0.000725      0.002332
     2   Atom        0.000227     -0.001310      0.001761
     3   Atom        0.000369     -0.002687     -0.000029
     4   Atom        0.000237     -0.002421     -0.000212
     5   Atom       -0.001592     -0.001551      0.000774
     6   Atom       -0.000086     -0.000476      0.000099
     7   Atom       -0.082416     -0.082168      0.046247
     8   Atom       -0.003138      0.002891     -0.000416
     9   Atom       -0.006199     -0.009316      0.005046
    10   Atom       -0.011082     -0.005092      0.002409
    11   Atom        0.002566      0.002575      0.001790
    12   Atom        0.001294     -0.000007      0.000188
    13   Atom        0.128937      0.020992      0.018602
    14   Atom        0.007478     -0.204831      2.555076
    15   Atom        0.000168     -0.000157     -0.007287
    16   Atom       -0.004229      0.005531      0.005121
    17   Atom       -0.002501      0.004233      0.001724
    18   Atom        0.001026     -0.000255      0.000397
    19   Atom        0.001426     -0.000876     -0.000220
    20   Atom        0.001699      0.001181      0.000641
    21   Atom       -0.000049      0.000648     -0.000072
    22   Atom        0.097197      0.056745      0.037397
    23   Atom       -0.000986      0.005392     -0.000912
    24   Atom        0.015885     -0.000707     -0.005756
    25   Atom        0.006562      0.004867      0.014417
    26   Atom       -0.003643      0.004487      0.002150
    27   Atom       -0.003137     -0.000369      0.000718
    28   Atom       -0.125962     -0.023757      0.015248
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0147    -1.975    -0.705    -0.659  0.0417 -0.1479  0.9881
     1 C(13)  Bbb     0.0013     0.181     0.064     0.060 -0.2349  0.9598  0.1536
              Bcc     0.0134     1.795     0.640     0.599  0.9711  0.2385 -0.0053
 
              Baa    -0.0079    -1.062    -0.379    -0.354  0.0697 -0.3788  0.9228
     2 C(13)  Bbb    -0.0029    -0.383    -0.137    -0.128  0.0211  0.9255  0.3783
              Bcc     0.0108     1.445     0.516     0.482  0.9973  0.0069 -0.0725
 
              Baa    -0.0032    -0.432    -0.154    -0.144  0.3255 -0.1075  0.9394
     3 C(13)  Bbb    -0.0024    -0.318    -0.113    -0.106 -0.0076  0.9932  0.1163
              Bcc     0.0056     0.750     0.268     0.250  0.9455  0.0450 -0.3225
 
              Baa    -0.0018    -0.982    -0.350    -0.327  0.4404  0.4970  0.7477
     4 H(1)   Bbb    -0.0017    -0.917    -0.327    -0.306 -0.3105  0.8658 -0.3925
              Bcc     0.0036     1.899     0.678     0.633  0.8424  0.0593 -0.5356
 
              Baa    -0.0019    -1.019    -0.364    -0.340  0.1764 -0.4169  0.8917
     5 H(1)   Bbb    -0.0016    -0.836    -0.298    -0.279  0.4756  0.8292  0.2936
              Bcc     0.0035     1.855     0.662     0.619  0.8618 -0.3723 -0.3446
 
              Baa    -0.0013    -0.712    -0.254    -0.237 -0.0302  0.9161 -0.3999
     6 H(1)   Bbb    -0.0011    -0.586    -0.209    -0.196  0.1345  0.4001  0.9065
              Bcc     0.0024     1.298     0.463     0.433  0.9904 -0.0264 -0.1353
 
              Baa    -0.0807    -3.113    -1.111    -1.039  0.3702 -0.2306  0.8999
     7 N(14)  Bbb    -0.0789    -3.044    -1.086    -1.015  0.4975  0.8673  0.0175
              Bcc     0.1596     6.157     2.197     2.054  0.7845 -0.4412 -0.4358
 
              Baa    -0.0045    -2.427    -0.866    -0.810  0.3532  0.7880 -0.5043
     8 H(1)   Bbb    -0.0037    -1.960    -0.699    -0.654 -0.0627  0.5578  0.8276
              Bcc     0.0082     4.386     1.565     1.463  0.9335 -0.2607  0.2464
 
              Baa    -0.0137    -7.327    -2.615    -2.444  0.5084  0.8610  0.0146
     9 H(1)   Bbb    -0.0054    -2.901    -1.035    -0.968  0.7443 -0.4479  0.4953
              Bcc     0.0192    10.228     3.650     3.412 -0.4330  0.2410  0.8686
 
              Baa    -0.0140    -7.466    -2.664    -2.491  0.5115  0.1292  0.8495
    10 H(1)   Bbb    -0.0062    -3.298    -1.177    -1.100  0.7281  0.4598 -0.5084
              Bcc     0.0202    10.764     3.841     3.591 -0.4563  0.8786  0.1411
 
              Baa    -0.0078     0.563     0.201     0.188 -0.1063 -0.2594  0.9599
    11 O(17)  Bbb    -0.0025     0.179     0.064     0.060 -0.2559  0.9400  0.2257
              Bcc     0.0103    -0.742    -0.265    -0.248  0.9609  0.2216  0.1663
 
              Baa    -0.0017    -0.908    -0.324    -0.303  0.1510 -0.4939  0.8563
    12 H(1)   Bbb    -0.0013    -0.689    -0.246    -0.230 -0.2712  0.8123  0.5163
              Bcc     0.0030     1.597     0.570     0.533  0.9506  0.3102  0.0113
 
              Baa    -0.0932     6.744     2.406     2.250  0.7443 -0.6368 -0.2011
    13 O(17)  Bbb    -0.0769     5.566     1.986     1.857  0.0767 -0.2177  0.9730
              Bcc     0.1701   -12.310    -4.392    -4.106  0.6634  0.7397  0.1132
 
              Baa    -4.2690  -604.417  -215.671  -201.612  0.0291 -0.4472  0.8939
    14 Cu(63) Bbb     2.0479   289.950   103.461    96.717  0.6359  0.6983  0.3287
              Bcc     2.2211   314.467   112.210   104.895  0.7712 -0.5589 -0.3047
 
              Baa    -0.0069    -0.362    -0.129    -0.121 -0.0277  0.8893  0.4564
    15 Cl(35) Bbb    -0.0041    -0.215    -0.077    -0.072  0.9995  0.0181  0.0254
              Bcc     0.0110     0.577     0.206     0.192 -0.0143 -0.4569  0.8894
 
              Baa    -0.0148    -1.982    -0.707    -0.661 -0.2504 -0.3908  0.8858
    16 C(13)  Bbb     0.0014     0.185     0.066     0.062  0.1376  0.8912  0.4321
              Bcc     0.0134     1.797     0.641     0.599  0.9583 -0.2301  0.1694
 
              Baa    -0.0081    -1.083    -0.386    -0.361 -0.2723 -0.4731  0.8379
    17 C(13)  Bbb    -0.0026    -0.352    -0.125    -0.117  0.0073  0.8698  0.4934
              Bcc     0.0107     1.435     0.512     0.479  0.9622 -0.1405  0.2334
 
              Baa    -0.0034    -0.457    -0.163    -0.152 -0.1015  0.7514 -0.6519
    18 C(13)  Bbb    -0.0025    -0.342    -0.122    -0.114 -0.0566  0.6499  0.7579
              Bcc     0.0060     0.798     0.285     0.266  0.9932  0.1138 -0.0235
 
              Baa    -0.0020    -1.072    -0.383    -0.358 -0.2706  0.9598 -0.0752
    19 H(1)   Bbb    -0.0018    -0.968    -0.345    -0.323  0.1365  0.1156  0.9839
              Bcc     0.0038     2.040     0.728     0.681  0.9530  0.2559 -0.1623
 
              Baa    -0.0019    -0.998    -0.356    -0.333 -0.0881 -0.4139  0.9060
    20 H(1)   Bbb    -0.0015    -0.820    -0.292    -0.273 -0.4662  0.8209  0.3297
              Bcc     0.0034     1.817     0.648     0.606  0.8803  0.3933  0.2653
 
              Baa    -0.0014    -0.740    -0.264    -0.247 -0.1624  0.2263  0.9604
    21 H(1)   Bbb    -0.0011    -0.589    -0.210    -0.197  0.0546  0.9739 -0.2202
              Bcc     0.0025     1.329     0.474     0.443  0.9852 -0.0166  0.1705
 
              Baa    -0.0785    -3.027    -1.080    -1.010 -0.3582  0.8160 -0.4537
    22 N(14)  Bbb    -0.0776    -2.993    -1.068    -0.998 -0.4848  0.2527  0.8373
              Bcc     0.1561     6.020     2.148     2.008  0.7979  0.5199  0.3051
 
              Baa    -0.0040    -2.131    -0.760    -0.711 -0.6022  0.1399  0.7860
    23 H(1)   Bbb    -0.0033    -1.746    -0.623    -0.582  0.1870  0.9819 -0.0315
              Bcc     0.0073     3.877     1.383     1.293  0.7762 -0.1280  0.6174
 
              Baa    -0.0141    -7.532    -2.688    -2.512 -0.6240  0.6292  0.4634
    24 H(1)   Bbb    -0.0064    -3.412    -1.218    -1.138  0.4583 -0.1856  0.8692
              Bcc     0.0205    10.945     3.905     3.651  0.6329  0.7547 -0.1726
 
              Baa    -0.0137    -7.317    -2.611    -2.441 -0.2285  0.7926 -0.5653
    25 H(1)   Bbb    -0.0054    -2.865    -1.022    -0.956  0.9126 -0.0279 -0.4080
              Bcc     0.0191    10.182     3.633     3.396  0.3391  0.6091  0.7169
 
              Baa    -0.0122     0.884     0.316     0.295 -0.1948 -0.3963  0.8972
    26 O(17)  Bbb    -0.0049     0.352     0.125     0.117  0.0694  0.9069  0.4156
              Bcc     0.0171    -1.236    -0.441    -0.412  0.9784 -0.1433  0.1491
 
              Baa    -0.0025    -1.353    -0.483    -0.451 -0.2631 -0.4458  0.8556
    27 H(1)   Bbb    -0.0019    -0.990    -0.353    -0.330  0.6108  0.6095  0.5054
              Bcc     0.0044     2.342     0.836     0.781  0.7468 -0.6556 -0.1119
 
              Baa    -0.0921     6.667     2.379     2.224  0.6675  0.5378  0.5150
    28 O(17)  Bbb    -0.0760     5.497     1.962     1.834 -0.3167 -0.4209  0.8500
              Bcc     0.1681   -12.165    -4.341    -4.058 -0.6739  0.7305  0.1106
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  8 03:12:06 2021, MaxMem=  4294967296 cpu:        25.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 6.78163435D-01-8.52488629D-01-5.53973166D+00
 Polarizability= 1.82851616D+02-1.17055428D+00 1.46443488D+02
                 1.66172265D+00 3.97396261D+00 1.39136833D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -8.3749    0.0008    0.0056    0.0070   12.0580   25.7171
 Low frequencies ---   36.1496   44.5125   53.1565
 Diagonal vibrational polarizability:
      398.4904496     138.8508322     249.1205591
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     35.5125                44.1499                52.7180
 Red. masses --      4.6025                 5.4270                 7.5054
 Frc consts  --      0.0034                 0.0062                 0.0123
 IR Inten    --      4.0915                15.4055                13.5076
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03   0.05    -0.03   0.00  -0.03    -0.04  -0.04   0.08
     2   6    -0.01  -0.04   0.08    -0.05  -0.03   0.08    -0.07  -0.01  -0.05
     3   6     0.08  -0.08   0.20     0.02  -0.13   0.17    -0.05   0.05  -0.03
     4   1     0.21  -0.07   0.18     0.11  -0.17   0.13     0.00   0.14   0.02
     5   1     0.06  -0.09   0.20     0.00  -0.14   0.23    -0.08   0.07  -0.13
     6   1     0.05  -0.14   0.30     0.00  -0.14   0.23    -0.05  -0.03   0.03
     7   7     0.01   0.02  -0.05    -0.04  -0.01   0.02    -0.08   0.07  -0.12
     8   1    -0.13  -0.05   0.10    -0.15   0.02   0.13    -0.11  -0.10  -0.09
     9   1     0.09   0.06  -0.05     0.00   0.00   0.02    -0.08   0.20  -0.11
    10   1    -0.04   0.02  -0.08    -0.05  -0.01   0.01    -0.09   0.04  -0.24
    11   8     0.03  -0.06   0.13    -0.02  -0.01  -0.04    -0.02  -0.09   0.20
    12   1     0.03  -0.10   0.20    -0.02  -0.04   0.02    -0.03  -0.09   0.17
    13   8     0.01   0.02  -0.05    -0.03   0.04  -0.11    -0.04  -0.02   0.08
    14  29    -0.01   0.05  -0.11    -0.03  -0.01   0.00    -0.04   0.01   0.03
    15  17     0.02   0.03  -0.09     0.22   0.07   0.00     0.27  -0.05  -0.02
    16   6    -0.03  -0.01   0.02    -0.04  -0.02   0.06    -0.02   0.04  -0.12
    17   6    -0.07  -0.03   0.07     0.00   0.06  -0.07    -0.02  -0.05   0.02
    18   6     0.01  -0.09   0.25    -0.05   0.06  -0.27    -0.04   0.01   0.08
    19   1     0.16  -0.08   0.26    -0.17  -0.03  -0.30    -0.06   0.13   0.12
    20   1    -0.04  -0.10   0.27    -0.01   0.12  -0.36    -0.04  -0.06   0.18
    21   1    -0.05  -0.13   0.36    -0.01   0.10  -0.30    -0.02   0.00  -0.01
    22   7     0.00   0.02  -0.07    -0.04   0.02  -0.05    -0.04  -0.04   0.15
    23   1    -0.21  -0.04   0.06     0.10   0.16  -0.04     0.00  -0.17  -0.02
    24   1     0.08  -0.03  -0.09    -0.09   0.00  -0.08    -0.06   0.04   0.22
    25   1    -0.03   0.09  -0.11    -0.02   0.03  -0.06    -0.02  -0.14   0.21
    26   8    -0.05  -0.04   0.10    -0.05  -0.04   0.14     0.01   0.10  -0.32
    27   1    -0.03  -0.03   0.07    -0.06  -0.09   0.22     0.01   0.15  -0.39
    28   8     0.00   0.03  -0.08    -0.04  -0.06   0.10    -0.05   0.03  -0.04
                      4                      5                      6
                      A                      A                      A
 Frequencies --     61.3330                79.6893               101.2866
 Red. masses --      6.2764                 5.7425                 3.4857
 Frc consts  --      0.0139                 0.0215                 0.0211
 IR Inten    --      9.2200                 3.2372                11.6121
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.09  -0.06    -0.05   0.00   0.04     0.02  -0.01   0.00
     2   6     0.00   0.06   0.11     0.04   0.03   0.00    -0.03  -0.01  -0.02
     3   6     0.07  -0.03   0.20    -0.01   0.18  -0.09    -0.04  -0.06  -0.02
     4   1     0.11  -0.14   0.12    -0.15   0.18  -0.06     0.00  -0.03  -0.01
     5   1     0.12  -0.05   0.33     0.09   0.19  -0.11    -0.09  -0.06  -0.04
     6   1     0.03   0.05   0.23    -0.01   0.29  -0.16    -0.02  -0.12   0.00
     7   7     0.04  -0.03   0.10     0.07  -0.10   0.06    -0.05   0.05  -0.04
     8   1    -0.05   0.17   0.18     0.17   0.03  -0.03    -0.06  -0.04  -0.03
     9   1     0.08  -0.10   0.09     0.07  -0.20   0.06    -0.07   0.15  -0.03
    10   1     0.07  -0.01   0.18     0.13  -0.08   0.16    -0.06   0.03  -0.13
    11   8    -0.10   0.18  -0.21    -0.10   0.02   0.19     0.05  -0.03  -0.06
    12   1    -0.08   0.20  -0.17    -0.06   0.06   0.27     0.03  -0.05  -0.11
    13   8    -0.07   0.05  -0.06    -0.08  -0.04  -0.08     0.03   0.01   0.07
    14  29    -0.01  -0.04   0.02    -0.01  -0.13  -0.05    -0.02  -0.01   0.06
    15  17     0.03  -0.20  -0.06     0.04   0.13   0.05     0.01   0.05   0.04
    16   6     0.04   0.05  -0.02     0.05   0.01   0.00    -0.02  -0.01  -0.01
    17   6    -0.03   0.04   0.02    -0.05   0.05  -0.02    -0.01   0.02  -0.07
    18   6    -0.02   0.08   0.16    -0.05   0.10   0.08     0.09  -0.09   0.09
    19   1     0.08   0.10   0.17     0.04   0.05   0.08     0.28  -0.16   0.07
    20   1    -0.10   0.07   0.18    -0.16   0.13   0.06     0.05  -0.05   0.04
    21   1    -0.02   0.10   0.23    -0.04   0.15   0.20     0.01  -0.13   0.27
    22   7    -0.04   0.02  -0.05    -0.07  -0.02  -0.14     0.06   0.07  -0.25
    23   1    -0.12   0.01   0.01    -0.13   0.08  -0.01    -0.17   0.08  -0.06
    24   1    -0.04  -0.03  -0.10    -0.09  -0.10  -0.24     0.08  -0.13  -0.45
    25   1    -0.05   0.07  -0.09    -0.10   0.08  -0.21     0.13   0.31  -0.38
    26   8     0.10   0.14  -0.12     0.12   0.09   0.03     0.00   0.02  -0.10
    27   1     0.14   0.14  -0.12     0.18   0.06   0.06    -0.03  -0.01  -0.03
    28   8     0.03  -0.03   0.04     0.08  -0.08   0.00    -0.06  -0.07   0.12
                      7                      8                      9
                      A                      A                      A
 Frequencies --    108.4157               142.3245               176.9948
 Red. masses --      3.2659                 9.7323                 8.6297
 Frc consts  --      0.0226                 0.1162                 0.1593
 IR Inten    --      9.0054                 8.6376                 4.8895
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.00   0.01    -0.03  -0.07   0.11    -0.08   0.04  -0.08
     2   6     0.02  -0.02   0.06     0.02  -0.04   0.03    -0.11   0.02  -0.04
     3   6    -0.13   0.00  -0.12     0.00   0.03   0.00    -0.07  -0.03   0.01
     4   1    -0.34  -0.09  -0.13    -0.05   0.03   0.01     0.01   0.00   0.01
     5   1    -0.10  -0.02  -0.05     0.06   0.04   0.00    -0.12  -0.03   0.00
     6   1    -0.08   0.11  -0.32     0.00   0.08  -0.02    -0.07  -0.09   0.06
     7   7    -0.01  -0.11   0.24     0.03  -0.08   0.05    -0.10   0.07  -0.09
     8   1     0.19   0.04   0.05     0.07  -0.05   0.02    -0.17   0.02  -0.03
     9   1     0.00  -0.39   0.22     0.07  -0.18   0.04    -0.16   0.28  -0.07
    10   1    -0.04  -0.05   0.52     0.02  -0.06   0.15    -0.04   0.02  -0.30
    11   8     0.04  -0.03   0.06    -0.08   0.07  -0.20    -0.06  -0.03   0.10
    12   1     0.04  -0.07   0.13    -0.08   0.18  -0.43    -0.05  -0.08   0.23
    13   8     0.03   0.05  -0.07    -0.02  -0.21   0.45    -0.08   0.12  -0.28
    14  29    -0.01   0.07   0.00    -0.03  -0.02  -0.02    -0.02  -0.04   0.14
    15  17     0.05  -0.06  -0.04     0.12   0.01   0.04     0.01  -0.08   0.08
    16   6    -0.03   0.00  -0.02    -0.02   0.07  -0.10     0.10   0.04  -0.10
    17   6    -0.01   0.00  -0.03    -0.04   0.05  -0.06     0.08   0.02  -0.06
    18   6     0.02  -0.04   0.01     0.00   0.01   0.00     0.11   0.00   0.01
    19   1     0.06  -0.06   0.00     0.06   0.02   0.01     0.18   0.00   0.02
    20   1     0.03  -0.04   0.00     0.00   0.00   0.02     0.10   0.00   0.02
    21   1    -0.01  -0.07   0.04    -0.03  -0.01   0.04     0.08  -0.02   0.06
    22   7     0.02   0.03  -0.06    -0.01   0.07  -0.10     0.08   0.01  -0.08
    23   1    -0.04   0.01  -0.02    -0.09   0.04  -0.06     0.04   0.01  -0.06
    24   1     0.04   0.00  -0.08    -0.03  -0.01  -0.19     0.01  -0.12  -0.23
    25   1     0.03   0.07  -0.07     0.03   0.16  -0.14     0.18   0.16  -0.15
    26   8    -0.04  -0.02  -0.01    -0.10  -0.06   0.15     0.03  -0.08   0.15
    27   1    -0.06  -0.02  -0.01    -0.09  -0.03   0.10     0.04  -0.06   0.11
    28   8    -0.03   0.02  -0.02     0.05   0.19  -0.34     0.17   0.18  -0.33
                     10                     11                     12
                      A                      A                      A
 Frequencies --    187.2507               199.5571               210.8474
 Red. masses --      7.4698                 6.0669                20.2050
 Frc consts  --      0.1543                 0.1423                 0.5292
 IR Inten    --     22.1990                12.4510                72.9235
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18   0.05  -0.01     0.01   0.10   0.07    -0.11  -0.04   0.03
     2   6     0.15   0.05   0.00    -0.11   0.07   0.06    -0.07  -0.04   0.03
     3   6     0.14   0.04  -0.02    -0.19  -0.06   0.01    -0.09  -0.01   0.02
     4   1     0.17   0.10   0.01    -0.17  -0.03   0.02    -0.19  -0.11  -0.03
     5   1     0.07   0.05  -0.09    -0.35  -0.07  -0.01     0.01  -0.02   0.11
     6   1     0.15  -0.05   0.00    -0.12  -0.20  -0.05    -0.10   0.14  -0.06
     7   7     0.11   0.08   0.04    -0.14   0.14   0.06    -0.04  -0.10   0.04
     8   1     0.16   0.04  -0.01    -0.13   0.05   0.06    -0.04  -0.02   0.04
     9   1     0.05   0.17   0.05    -0.14   0.17   0.06    -0.04  -0.14   0.04
    10   1     0.15   0.06  -0.06    -0.16   0.13   0.03    -0.03  -0.09   0.09
    11   8     0.23   0.01   0.00     0.10   0.02  -0.03    -0.13  -0.01   0.00
    12   1     0.21  -0.04   0.02     0.05  -0.05  -0.11    -0.13   0.02  -0.03
    13   8     0.18   0.08  -0.05     0.05   0.15   0.17    -0.10  -0.06   0.07
    14  29    -0.01  -0.07   0.12    -0.02   0.01  -0.04     0.01  -0.10   0.21
    15  17     0.01   0.01  -0.08     0.00   0.02  -0.04    -0.03   0.25  -0.58
    16   6    -0.13  -0.02  -0.07     0.12  -0.12  -0.03     0.09   0.03   0.05
    17   6    -0.19  -0.02  -0.03     0.00  -0.11  -0.02     0.15   0.01   0.06
    18   6    -0.24   0.06   0.01    -0.08   0.04   0.00     0.16  -0.02   0.00
    19   1    -0.24   0.09   0.02    -0.09   0.00  -0.02     0.10   0.05   0.02
    20   1    -0.32   0.06   0.03    -0.21   0.09  -0.04     0.25  -0.07   0.06
    21   1    -0.19   0.12   0.01     0.01   0.16   0.05     0.14  -0.08  -0.10
    22   7    -0.18  -0.02  -0.04    -0.05  -0.16  -0.03     0.11  -0.02   0.11
    23   1    -0.21  -0.04  -0.04     0.01  -0.10  -0.02     0.20   0.00   0.06
    24   1    -0.20  -0.05  -0.08    -0.03  -0.10   0.04     0.06  -0.01   0.10
    25   1    -0.17   0.01  -0.06    -0.10  -0.22   0.00     0.14  -0.02   0.12
    26   8    -0.12  -0.01   0.01     0.20  -0.03   0.05     0.03  -0.03   0.01
    27   1    -0.09  -0.01  -0.01     0.32  -0.06   0.05    -0.02   0.00  -0.01
    28   8    -0.09  -0.02  -0.15     0.16  -0.16  -0.08     0.05   0.10   0.07
                     13                     14                     15
                      A                      A                      A
 Frequencies --    241.8013               250.1203               288.7795
 Red. masses --      1.3357                 1.1868                 3.0858
 Frc consts  --      0.0460                 0.0437                 0.1516
 IR Inten    --      4.6191                 0.2417                28.1321
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.03   0.01     0.00   0.00   0.00    -0.04  -0.01   0.00
     2   6    -0.01  -0.03   0.04    -0.01   0.00   0.01    -0.03  -0.02   0.00
     3   6     0.00   0.11   0.03    -0.01   0.00   0.00    -0.03  -0.02   0.00
     4   1     0.23   0.57   0.27     0.00   0.03   0.02     0.01   0.04   0.03
     5   1    -0.25   0.21  -0.45    -0.04   0.01  -0.03    -0.09  -0.01  -0.06
     6   1     0.04  -0.35   0.26     0.00  -0.03   0.01    -0.02  -0.10   0.03
     7   7    -0.01  -0.04   0.03    -0.01   0.00   0.00    -0.02  -0.02  -0.01
     8   1     0.01  -0.06   0.01    -0.01   0.00   0.01    -0.04  -0.02   0.00
     9   1     0.00  -0.06   0.03     0.00   0.00   0.00    -0.02  -0.03  -0.01
    10   1    -0.02  -0.03   0.06    -0.01   0.00   0.00    -0.03  -0.02   0.00
    11   8     0.02  -0.04  -0.06     0.00   0.00   0.00    -0.07   0.00   0.01
    12   1     0.00  -0.09  -0.02     0.00  -0.01   0.00    -0.05   0.03   0.01
    13   8     0.00   0.01  -0.03     0.00   0.01   0.00    -0.04  -0.01   0.00
    14  29    -0.01   0.01   0.00     0.00  -0.01  -0.01     0.10   0.03   0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.00   0.00     0.01   0.00  -0.02     0.00  -0.04  -0.05
    17   6     0.01   0.00   0.00     0.02   0.01  -0.04     0.03  -0.02  -0.06
    18   6     0.01  -0.01   0.00     0.01   0.07   0.04    -0.07   0.22   0.07
    19   1     0.02  -0.03  -0.01    -0.18   0.59   0.18     0.09   0.03   0.03
    20   1     0.01   0.01  -0.02     0.20  -0.26   0.47    -0.46   0.37  -0.07
    21   1     0.01   0.00   0.02     0.00  -0.10  -0.46     0.08   0.49   0.41
    22   7     0.01   0.00   0.00     0.01   0.00  -0.03     0.01  -0.03  -0.03
    23   1     0.01   0.00   0.00     0.00  -0.02  -0.05     0.01  -0.05  -0.06
    24   1     0.01   0.00   0.00    -0.01   0.01  -0.02     0.00  -0.01  -0.02
    25   1     0.01   0.00   0.00     0.01  -0.01  -0.02     0.02  -0.05  -0.02
    26   8     0.01   0.00   0.00    -0.02  -0.04   0.01    -0.08  -0.15  -0.05
    27   1     0.01   0.00   0.00    -0.06  -0.07   0.08    -0.20  -0.15   0.00
    28   8     0.01   0.00   0.00    -0.01  -0.02   0.03    -0.04  -0.02   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    294.8981               305.7014               314.1213
 Red. masses --      4.2422                 5.2824                 2.9888
 Frc consts  --      0.2174                 0.2909                 0.1738
 IR Inten    --     36.4302                20.9568                17.9942
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.07   0.02    -0.07  -0.07  -0.01    -0.02   0.00   0.03
     2   6    -0.05   0.05   0.03    -0.05  -0.06  -0.02    -0.09   0.00   0.07
     3   6    -0.14  -0.13  -0.03     0.03   0.09   0.04    -0.07   0.18   0.09
     4   1     0.01   0.08   0.08    -0.05  -0.02  -0.01    -0.31  -0.06  -0.01
     5   1    -0.52  -0.11  -0.22     0.29   0.09   0.13     0.32   0.16   0.30
     6   1    -0.02  -0.53  -0.01    -0.06   0.34   0.07    -0.15   0.60  -0.03
     7   7    -0.04   0.03   0.02    -0.03  -0.07  -0.05    -0.05  -0.01  -0.02
     8   1    -0.07   0.06   0.05    -0.06  -0.08  -0.03    -0.11  -0.03   0.06
     9   1    -0.03   0.03   0.02    -0.04  -0.06  -0.05    -0.01   0.03  -0.02
    10   1    -0.02   0.03   0.02    -0.06  -0.07  -0.05    -0.05  -0.02  -0.06
    11   8    -0.02   0.08   0.05    -0.09  -0.08  -0.03     0.11  -0.14  -0.09
    12   1    -0.01   0.10   0.04    -0.09  -0.08  -0.03     0.03  -0.31  -0.09
    13   8    -0.02   0.07   0.03    -0.06  -0.04  -0.01     0.02   0.12   0.01
    14  29     0.14  -0.09  -0.03     0.12   0.10   0.07     0.04  -0.06  -0.03
    15  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01   0.01
    16   6    -0.08   0.06   0.02    -0.04  -0.06  -0.02    -0.02   0.03   0.00
    17   6    -0.07   0.05   0.04    -0.15  -0.06  -0.01     0.01   0.03   0.01
    18   6    -0.01  -0.11  -0.03    -0.15  -0.12  -0.05     0.03   0.01   0.01
    19   1    -0.05  -0.10  -0.03    -0.29   0.06  -0.01     0.06  -0.04  -0.01
    20   1     0.17  -0.14  -0.02     0.03  -0.24   0.09     0.01   0.04  -0.03
    21   1    -0.09  -0.24  -0.12    -0.18  -0.23  -0.31     0.01   0.01   0.06
    22   7    -0.03   0.09   0.02    -0.07   0.02  -0.07     0.01   0.02   0.02
    23   1    -0.07   0.06   0.04    -0.19  -0.03   0.00     0.02   0.02   0.00
    24   1    -0.01   0.11   0.06    -0.01  -0.02  -0.10     0.00   0.05   0.05
    25   1    -0.09   0.04   0.03    -0.06   0.07  -0.10    -0.02  -0.01   0.04
    26   8    -0.07   0.09   0.00     0.10   0.11   0.05    -0.06  -0.01  -0.02
    27   1    -0.04   0.11  -0.04     0.30   0.07   0.04    -0.11   0.01  -0.02
    28   8    -0.05   0.04  -0.03     0.02  -0.15  -0.08    -0.02   0.04   0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    382.2740               386.6546               499.4557
 Red. masses --      2.5226                 2.6957                 2.9858
 Frc consts  --      0.2172                 0.2374                 0.4388
 IR Inten    --      5.4143                29.0405                 4.4853
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.03   0.05     0.06  -0.08   0.11    -0.08   0.03   0.02
     2   6     0.02  -0.04   0.08     0.06  -0.10   0.17     0.04   0.04   0.06
     3   6    -0.05   0.01   0.00    -0.10   0.02  -0.01    -0.03  -0.04  -0.02
     4   1    -0.17   0.02   0.02    -0.36   0.04   0.05    -0.12  -0.06  -0.02
     5   1    -0.04   0.02  -0.04    -0.06   0.04  -0.09    -0.23  -0.06  -0.01
     6   1    -0.02   0.05  -0.10    -0.03   0.11  -0.22     0.08  -0.16  -0.21
     7   7     0.01   0.04   0.00     0.02   0.10   0.00     0.17  -0.04  -0.06
     8   1     0.01  -0.10   0.04     0.03  -0.24   0.09     0.05   0.08   0.08
     9   1     0.04   0.19   0.01     0.06   0.47   0.03     0.25   0.09  -0.05
    10   1    -0.01   0.01  -0.15    -0.01   0.02  -0.38     0.25  -0.07  -0.19
    11   8    -0.01   0.03  -0.03    -0.04   0.08  -0.07     0.01  -0.08  -0.03
    12   1     0.01   0.03   0.10     0.03   0.09   0.23    -0.06  -0.22  -0.03
    13   8     0.01  -0.04  -0.04     0.02  -0.10  -0.09    -0.07   0.08   0.03
    14  29     0.01   0.00  -0.01     0.00   0.01   0.00    -0.03   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    16   6     0.03  -0.03   0.13    -0.02   0.01  -0.06    -0.08  -0.03  -0.02
    17   6    -0.01  -0.05   0.18     0.00   0.02  -0.08     0.03  -0.08   0.04
    18   6    -0.10   0.01  -0.04     0.04  -0.01   0.02    -0.05   0.04   0.00
    19   1    -0.38   0.04  -0.04     0.16  -0.02   0.02    -0.17   0.08   0.00
    20   1    -0.01   0.01  -0.05     0.00  -0.01   0.02    -0.21   0.07   0.00
    21   1     0.00   0.07  -0.28     0.00  -0.03   0.12     0.11   0.23  -0.05
    22   7     0.03  -0.06  -0.08    -0.01   0.02   0.04     0.18   0.07   0.05
    23   1    -0.03   0.10   0.22     0.01  -0.06  -0.10     0.04  -0.14   0.02
    24   1     0.11  -0.30  -0.30    -0.05   0.13   0.14     0.26  -0.08  -0.07
    25   1     0.05   0.25  -0.26    -0.01  -0.11   0.12     0.34   0.24  -0.01
    26   8     0.00  -0.05  -0.07     0.00   0.03   0.04     0.00   0.08   0.04
    27   1    -0.05   0.12  -0.34     0.04  -0.05   0.16     0.17   0.04   0.04
    28   8     0.05   0.12   0.01    -0.02  -0.06  -0.01    -0.06  -0.07  -0.05
                     22                     23                     24
                      A                      A                      A
 Frequencies --    520.8474               539.5477               546.2886
 Red. masses --      3.1571                 4.9455                 4.1317
 Frc consts  --      0.5046                 0.8482                 0.7265
 IR Inten    --      4.2973                61.1456                24.3811
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.01   0.02     0.04   0.03   0.05    -0.04  -0.03  -0.06
     2   6     0.08   0.06   0.06    -0.04  -0.08   0.02     0.04   0.08  -0.02
     3   6     0.01  -0.04  -0.04    -0.07  -0.01   0.02     0.06   0.01  -0.02
     4   1    -0.06  -0.08  -0.05    -0.14   0.03   0.06     0.14  -0.03  -0.06
     5   1    -0.21  -0.07   0.00    -0.05   0.01  -0.05     0.06  -0.01   0.05
     6   1     0.13  -0.17  -0.23    -0.05   0.01  -0.03     0.05  -0.01   0.04
     7   7     0.17   0.02   0.00     0.05  -0.20  -0.17    -0.06   0.19   0.19
     8   1     0.11   0.11   0.08    -0.10  -0.12   0.01     0.10   0.13   0.00
     9   1     0.16   0.24   0.02     0.18  -0.26  -0.18    -0.23   0.34   0.21
    10   1     0.26  -0.03  -0.23     0.10  -0.19  -0.11    -0.05   0.15   0.01
    11   8    -0.02  -0.13  -0.04     0.01   0.12   0.01    -0.01  -0.11   0.00
    12   1    -0.10  -0.30  -0.06     0.07   0.14   0.26    -0.08  -0.10  -0.32
    13   8    -0.10   0.06   0.03     0.07   0.10   0.02    -0.06  -0.11  -0.03
    14  29     0.01   0.03   0.01    -0.04   0.00   0.02     0.00  -0.02  -0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00  -0.01
    16   6     0.07   0.02   0.02     0.09  -0.05   0.03     0.03  -0.05   0.03
    17   6    -0.03   0.07  -0.04    -0.08   0.10   0.02    -0.04   0.05   0.05
    18   6     0.03  -0.04   0.00    -0.06  -0.02   0.01    -0.05   0.01   0.01
    19   1     0.15  -0.07   0.00    -0.05  -0.08  -0.01    -0.12  -0.03  -0.01
    20   1     0.18  -0.06   0.00     0.06   0.00  -0.04    -0.02   0.03  -0.04
    21   1    -0.12  -0.21   0.05    -0.13  -0.11   0.01    -0.03   0.02  -0.03
    22   7    -0.17  -0.06  -0.03    -0.03   0.26   0.04     0.07   0.25   0.02
    23   1    -0.04   0.12  -0.03    -0.14   0.16   0.04    -0.09   0.10   0.07
    24   1    -0.26   0.05   0.05     0.05   0.38   0.18     0.22   0.38   0.21
    25   1    -0.26  -0.19   0.02    -0.04   0.10   0.14    -0.03   0.05   0.12
    26   8     0.01  -0.07  -0.04     0.04  -0.18  -0.08     0.01  -0.10  -0.05
    27   1    -0.14  -0.05  -0.01    -0.18  -0.06  -0.19    -0.08   0.01  -0.21
    28   8     0.06   0.06   0.05     0.13  -0.09  -0.01     0.08  -0.10  -0.05
                     25                     26                     27
                      A                      A                      A
 Frequencies --    577.6080               613.4111               627.4682
 Red. masses --      1.2581                 1.9498                 1.9932
 Frc consts  --      0.2473                 0.4323                 0.4624
 IR Inten    --    154.4246               111.8167                14.7077
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.03     0.00   0.01  -0.01    -0.03  -0.02   0.05
     2   6     0.01   0.00  -0.04     0.00   0.02   0.00     0.02  -0.10  -0.01
     3   6     0.06  -0.02  -0.04    -0.01   0.00   0.01     0.08  -0.02  -0.06
     4   1     0.12  -0.04  -0.06     0.00   0.00   0.00     0.09   0.00  -0.04
     5   1     0.06  -0.03   0.01    -0.02   0.00   0.02     0.17  -0.01  -0.09
     6   1     0.04   0.00   0.01    -0.01   0.00   0.01     0.04   0.03   0.00
     7   7    -0.03   0.03   0.02     0.00   0.01   0.00    -0.04  -0.07   0.06
     8   1     0.04  -0.05  -0.07    -0.01   0.03   0.01     0.08  -0.15  -0.05
     9   1    -0.06  -0.03   0.02     0.01  -0.03   0.00    -0.24   0.35   0.11
    10   1    -0.07   0.04   0.08     0.00   0.02   0.04     0.05  -0.16  -0.35
    11   8    -0.02   0.01  -0.07     0.01   0.00   0.00    -0.05   0.02   0.01
    12   1     0.04  -0.33   0.91     0.01  -0.04   0.07    -0.05   0.16  -0.24
    13   8    -0.01   0.03   0.04     0.00  -0.02   0.00     0.02   0.14   0.02
    14  29     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.01   0.00   0.00     0.08   0.04  -0.08    -0.01   0.00   0.01
    17   6     0.00   0.00   0.01    -0.04  -0.06  -0.03     0.01  -0.03  -0.01
    18   6     0.00   0.00   0.00    -0.13  -0.07   0.01    -0.02  -0.01   0.00
    19   1    -0.01   0.00   0.00    -0.19  -0.09   0.00    -0.05   0.01   0.01
    20   1     0.00   0.00   0.00    -0.16  -0.04  -0.03    -0.08  -0.01   0.01
    21   1     0.01   0.01   0.00    -0.09  -0.02  -0.02     0.02   0.04  -0.01
    22   7     0.01   0.01   0.00     0.05   0.04  -0.01     0.05  -0.01  -0.08
    23   1     0.00   0.01   0.01    -0.11  -0.19  -0.07    -0.02  -0.01   0.00
    24   1     0.02   0.02   0.02     0.14   0.10   0.08     0.21   0.28   0.26
    25   1    -0.02  -0.01   0.00     0.07  -0.04   0.04    -0.22  -0.36   0.06
    26   8     0.00   0.00   0.00     0.07   0.00  -0.03     0.00   0.02   0.02
    27   1     0.01   0.02  -0.03    -0.14  -0.40   0.74     0.09   0.07  -0.11
    28   8     0.00  -0.01  -0.01     0.00   0.12   0.08    -0.02   0.05   0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --    643.6423               668.9618               684.6321
 Red. masses --      1.7146                 1.7522                 1.8014
 Frc consts  --      0.4185                 0.4620                 0.4975
 IR Inten    --     11.9311                31.4038               232.1946
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.05    -0.02  -0.04   0.12     0.00  -0.01   0.02
     2   6     0.02  -0.07   0.00     0.04  -0.05   0.03     0.00   0.00   0.01
     3   6     0.07  -0.02  -0.05     0.06  -0.02  -0.04    -0.01   0.00   0.01
     4   1     0.07  -0.01  -0.04     0.00  -0.02  -0.03    -0.04   0.00   0.01
     5   1     0.13  -0.01  -0.06     0.04  -0.02  -0.04    -0.04   0.00   0.01
     6   1     0.04   0.01  -0.01     0.08  -0.02  -0.09     0.01  -0.01  -0.03
     7   7    -0.04   0.00   0.04     0.00   0.12  -0.07     0.03   0.03  -0.05
     8   1     0.07  -0.12  -0.05     0.03  -0.20  -0.05    -0.02  -0.02   0.00
     9   1    -0.08   0.13   0.05     0.25  -0.45  -0.13     0.10  -0.19  -0.07
    10   1    -0.07  -0.02  -0.08    -0.36   0.25   0.51    -0.08   0.08   0.17
    11   8    -0.04   0.00   0.00    -0.04  -0.02  -0.02     0.00   0.00   0.00
    12   1    -0.04   0.09  -0.18    -0.06   0.05  -0.27    -0.01   0.00  -0.03
    13   8     0.00   0.09   0.01    -0.02   0.07  -0.03     0.00  -0.01  -0.01
    14  29     0.00   0.00  -0.01     0.00  -0.01   0.01    -0.01   0.00   0.01
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.03  -0.01     0.01  -0.01  -0.02    -0.05   0.00   0.07
    17   6     0.00   0.04   0.05    -0.01  -0.01  -0.03     0.03   0.02   0.11
    18   6     0.02   0.01   0.00    -0.02  -0.01   0.00     0.06   0.03   0.00
    19   1     0.00  -0.03  -0.02     0.00   0.00   0.01    -0.06  -0.01  -0.01
    20   1     0.10   0.03  -0.04    -0.05  -0.02   0.02     0.09   0.06  -0.04
    21   1     0.00  -0.03  -0.01    -0.02  -0.01   0.02     0.09   0.06  -0.06
    22   7    -0.04   0.00   0.09     0.01   0.02   0.00     0.03  -0.04  -0.09
    23   1     0.03   0.00   0.04    -0.02  -0.02  -0.04     0.01   0.12   0.13
    24   1    -0.18  -0.34  -0.29     0.00   0.05   0.03     0.18   0.22   0.22
    25   1     0.21   0.41  -0.09     0.03  -0.01   0.03    -0.37  -0.35  -0.01
    26   8    -0.02   0.01  -0.05     0.02  -0.02   0.02    -0.04   0.06  -0.06
    27   1    -0.27  -0.23   0.47     0.12   0.08  -0.20    -0.29  -0.21   0.51
    28   8     0.03  -0.06  -0.03    -0.01   0.03   0.02     0.03  -0.07  -0.08
                     31                     32                     33
                      A                      A                      A
 Frequencies --    780.6838               792.3156               852.6778
 Red. masses --      3.7805                 4.2550                 2.5620
 Frc consts  --      1.3575                 1.5738                 1.0975
 IR Inten    --     81.8239                 5.3586                36.1316
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01  -0.04     0.00   0.05   0.38     0.00  -0.01   0.01
     2   6     0.00  -0.01   0.00    -0.05   0.12  -0.07     0.00   0.00  -0.01
     3   6    -0.01   0.00   0.01     0.03   0.01  -0.04     0.00   0.00   0.00
     4   1    -0.04   0.02   0.03     0.33  -0.21  -0.23     0.02  -0.01  -0.01
     5   1     0.00   0.01  -0.02    -0.14  -0.08   0.29    -0.01   0.00   0.01
     6   1    -0.01   0.01  -0.01     0.03  -0.16   0.09    -0.01   0.00   0.01
     7   7     0.01   0.01  -0.01    -0.06  -0.10  -0.01     0.00   0.00   0.00
     8   1    -0.02   0.02   0.03     0.12  -0.19  -0.29     0.01   0.00  -0.01
     9   1     0.03  -0.02  -0.01    -0.23   0.00   0.01     0.01   0.00   0.00
    10   1    -0.02   0.02   0.03     0.22  -0.13  -0.11     0.01   0.00   0.00
    11   8    -0.02  -0.01   0.01     0.16   0.07  -0.05     0.00   0.00   0.00
    12   1     0.00   0.03   0.03     0.00  -0.21  -0.26     0.00   0.01   0.00
    13   8     0.02   0.01   0.01    -0.14  -0.10  -0.11     0.00   0.00   0.00
    14  29    -0.01   0.01   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.11   0.28  -0.18     0.01   0.03  -0.02    -0.01   0.01   0.22
    17   6     0.01   0.01   0.05     0.00   0.00   0.01    -0.01  -0.01  -0.18
    18   6    -0.09  -0.05   0.02    -0.01   0.00   0.00    -0.10  -0.06  -0.03
    19   1    -0.26  -0.19  -0.03    -0.03  -0.03  -0.01     0.28   0.21   0.07
    20   1     0.06   0.04  -0.13     0.01   0.01  -0.02    -0.40  -0.23   0.26
    21   1    -0.08  -0.06  -0.08     0.00  -0.01  -0.01    -0.16  -0.05   0.22
    22   7     0.08  -0.08  -0.03     0.01  -0.01  -0.01     0.07  -0.04   0.02
    23   1    -0.11  -0.32  -0.05    -0.01  -0.04   0.00     0.22   0.18  -0.12
    24   1     0.16  -0.05   0.03     0.02  -0.01   0.00    -0.05  -0.02   0.01
    25   1    -0.04  -0.11  -0.04    -0.01  -0.01  -0.01     0.30  -0.07   0.10
    26   8    -0.16   0.02   0.07    -0.02   0.00   0.01    -0.06   0.07  -0.04
    27   1    -0.46   0.35  -0.35    -0.06   0.04  -0.04    -0.40   0.13   0.01
    28   8     0.13  -0.13   0.07     0.02  -0.02   0.01     0.13   0.00  -0.02
                     34                     35                     36
                      A                      A                      A
 Frequencies --    864.9189               978.1660               982.4783
 Red. masses --      3.1909                 2.1360                 2.1029
 Frc consts  --      1.4064                 1.2042                 1.1959
 IR Inten    --      7.1181                22.2734                 6.7028
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.19  -0.09    -0.02   0.03   0.00    -0.02   0.05  -0.01
     2   6     0.03  -0.12   0.13    -0.01  -0.08  -0.06    -0.01  -0.11  -0.08
     3   6     0.13  -0.06  -0.06    -0.08  -0.03   0.00    -0.11  -0.05  -0.01
     4   1    -0.26   0.16   0.14     0.10   0.07   0.03     0.16   0.10   0.03
     5   1     0.28   0.04  -0.42     0.22   0.00  -0.05     0.32   0.00  -0.06
     6   1     0.20   0.11  -0.32    -0.26   0.09   0.31    -0.36   0.13   0.44
     7   7    -0.10  -0.03  -0.03     0.09   0.04   0.03     0.12   0.05   0.04
     8   1    -0.20   0.03   0.27     0.09  -0.12  -0.11     0.14  -0.17  -0.15
     9   1     0.03   0.00  -0.04     0.04   0.05   0.03     0.09   0.06   0.04
    10   1    -0.31  -0.03  -0.04    -0.03   0.05   0.04    -0.02   0.06   0.05
    11   8     0.16   0.06   0.04     0.04   0.02   0.01     0.05   0.03   0.01
    12   1    -0.01  -0.29  -0.04    -0.01  -0.07  -0.02    -0.01  -0.10  -0.02
    13   8    -0.16  -0.07   0.03    -0.04   0.00   0.00    -0.06   0.00   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.01    -0.01  -0.02  -0.03     0.01   0.01   0.02
    17   6     0.00   0.00  -0.01     0.00   0.14   0.02     0.00  -0.10  -0.02
    18   6     0.00   0.00   0.00    -0.11   0.05   0.01     0.08  -0.04  -0.01
    19   1     0.00   0.00   0.00     0.17  -0.11  -0.02    -0.12   0.08   0.02
    20   1    -0.01  -0.01   0.01     0.29  -0.01   0.02    -0.21   0.00  -0.02
    21   1    -0.01   0.00   0.01    -0.47  -0.36   0.13     0.34   0.26  -0.10
    22   7     0.00   0.00   0.00     0.11  -0.07   0.02    -0.08   0.05  -0.01
    23   1     0.01   0.01   0.00     0.14   0.23   0.04    -0.11  -0.16  -0.03
    24   1     0.00   0.01   0.01     0.04  -0.08   0.00    -0.05   0.06   0.00
    25   1     0.01  -0.02   0.00    -0.03  -0.09  -0.02     0.01   0.06   0.01
    26   8     0.00   0.00   0.00     0.03  -0.03   0.00    -0.02   0.02   0.00
    27   1    -0.03   0.01   0.00     0.16  -0.07   0.02    -0.11   0.05  -0.01
    28   8     0.01   0.00   0.00    -0.05  -0.01  -0.02     0.03   0.01   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1074.9029              1078.1291              1105.0151
 Red. masses --      1.4555                 1.4291                 1.4619
 Frc consts  --      0.9908                 0.9787                 1.0518
 IR Inten    --      2.5844                 5.6804               159.2721
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03  -0.08     0.00   0.01  -0.02     0.00   0.00   0.00
     2   6     0.09  -0.05   0.06     0.02  -0.01   0.01    -0.02   0.02   0.04
     3   6    -0.04   0.09   0.00    -0.01   0.02   0.01     0.00  -0.01  -0.04
     4   1     0.26  -0.18  -0.22     0.03  -0.04  -0.03     0.12   0.02  -0.04
     5   1    -0.29  -0.03   0.41    -0.07   0.00   0.08     0.13  -0.01  -0.02
     6   1     0.00  -0.20   0.12     0.01  -0.04   0.01    -0.07   0.02   0.10
     7   7    -0.05  -0.03  -0.03     0.00  -0.01  -0.01    -0.03   0.00   0.00
     8   1     0.50  -0.13  -0.10     0.09  -0.04  -0.03     0.04   0.06   0.05
     9   1     0.15   0.07  -0.03    -0.02   0.01   0.00     0.24  -0.04  -0.02
    10   1    -0.40  -0.03  -0.09    -0.09   0.00  -0.01     0.10  -0.02  -0.06
    11   8     0.02   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    12   1     0.00  -0.03   0.01     0.00  -0.01   0.00     0.00   0.01   0.00
    13   8    -0.01   0.00   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00  -0.01   0.01     0.01   0.04  -0.07     0.01   0.00   0.01
    17   6    -0.01   0.00  -0.02     0.06  -0.03   0.09    -0.09  -0.09   0.01
    18   6     0.01   0.01   0.02    -0.03  -0.04  -0.08     0.03   0.10  -0.04
    19   1    -0.07  -0.05  -0.01     0.34   0.25   0.02     0.33   0.00  -0.06
    20   1     0.07   0.05  -0.05    -0.34  -0.24   0.25     0.31   0.03   0.02
    21   1     0.00  -0.01  -0.04    -0.05   0.03   0.23    -0.21  -0.17   0.07
    22   7     0.01  -0.01   0.00    -0.05   0.04   0.00    -0.06  -0.01  -0.02
    23   1    -0.09  -0.02  -0.02     0.47   0.09   0.12     0.04  -0.23  -0.02
    24   1    -0.03   0.02   0.01     0.21  -0.05  -0.02     0.60   0.01   0.19
    25   1     0.08  -0.03   0.03    -0.34   0.15  -0.14     0.27   0.13   0.00
    26   8     0.00   0.00   0.00     0.00  -0.01   0.01    -0.01   0.01   0.00
    27   1    -0.01   0.00   0.00     0.04  -0.02   0.01    -0.07   0.03   0.00
    28   8     0.00   0.00   0.00    -0.01  -0.01   0.01     0.02   0.01   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1122.2259              1178.9821              1190.4591
 Red. masses --      1.5960                 2.6878                 2.6529
 Frc consts  --      1.1842                 2.2012                 2.2152
 IR Inten    --     66.7920               261.7608                44.2692
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.00   0.01   0.01     0.01   0.02   0.04
     2   6    -0.07   0.05   0.12     0.09   0.01  -0.04     0.26   0.09  -0.04
     3   6     0.00  -0.03  -0.12    -0.03  -0.02   0.05    -0.09  -0.09   0.08
     4   1     0.35   0.04  -0.14    -0.15   0.06   0.13    -0.24   0.22   0.31
     5   1     0.31  -0.03  -0.04     0.02   0.01  -0.06     0.24   0.01  -0.20
     6   1    -0.18   0.04   0.25    -0.02   0.05  -0.01    -0.19   0.18   0.12
     7   7    -0.06   0.00   0.00    -0.04   0.00  -0.01    -0.15  -0.02  -0.05
     8   1     0.10   0.20   0.16     0.11  -0.03  -0.07     0.45   0.11  -0.08
     9   1     0.57  -0.07  -0.05    -0.05  -0.06  -0.02     0.02  -0.19  -0.08
    10   1     0.20  -0.05  -0.16     0.11  -0.01  -0.01     0.29  -0.06  -0.12
    11   8    -0.02  -0.02   0.00    -0.01  -0.01   0.00    -0.03  -0.03  -0.01
    12   1     0.01   0.05   0.02    -0.02  -0.04  -0.02    -0.07  -0.11  -0.04
    13   8     0.02  -0.01   0.00    -0.01   0.01   0.00    -0.01   0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00  -0.02     0.00  -0.04   0.02     0.00   0.01  -0.01
    17   6     0.07   0.04   0.01     0.27  -0.04  -0.03    -0.08   0.02   0.01
    18   6    -0.03  -0.05   0.02    -0.10   0.00   0.09     0.03  -0.01  -0.03
    19   1    -0.14  -0.01   0.03    -0.27  -0.30   0.00     0.07   0.10   0.00
    20   1    -0.14  -0.03   0.01     0.22   0.08  -0.07    -0.09  -0.03   0.03
    21   1     0.06   0.06  -0.01    -0.21  -0.18  -0.07     0.08   0.07   0.02
    22   7     0.00   0.00  -0.01    -0.15   0.05  -0.06     0.05  -0.02   0.02
    23   1     0.05   0.15   0.04     0.40  -0.01  -0.02    -0.14   0.06   0.02
    24   1    -0.21   0.04  -0.03     0.07   0.19   0.12    -0.04  -0.05  -0.03
    25   1    -0.04  -0.06   0.02     0.42   0.10   0.07    -0.09  -0.05  -0.01
    26   8     0.00   0.00   0.00    -0.07   0.04  -0.01     0.02  -0.01   0.00
    27   1     0.06  -0.02   0.01     0.22  -0.06   0.04    -0.06   0.01  -0.01
    28   8    -0.01  -0.01  -0.01     0.02  -0.01  -0.01    -0.01   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1231.4600              1240.1604              1248.6110
 Red. masses --      1.3176                 1.2167                 1.3394
 Frc consts  --      1.1773                 1.1025                 1.2303
 IR Inten    --     67.2902               115.0967               158.6239
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.02     0.00   0.03  -0.04    -0.02  -0.04  -0.03
     2   6    -0.01  -0.04  -0.02    -0.01  -0.06   0.01     0.00  -0.03  -0.02
     3   6     0.01   0.02   0.02     0.01   0.04   0.01     0.02   0.01   0.02
     4   1    -0.05  -0.05  -0.02     0.01  -0.08  -0.06    -0.07  -0.03   0.01
     5   1    -0.09   0.01   0.04    -0.07   0.00   0.09    -0.10   0.00   0.02
     6   1     0.07  -0.05  -0.07     0.08  -0.10  -0.05     0.03   0.00  -0.04
     7   7    -0.02   0.03   0.02    -0.04   0.05   0.02    -0.03   0.03   0.02
     8   1    -0.06  -0.19  -0.09    -0.11  -0.37  -0.14     0.03  -0.12  -0.08
     9   1     0.10  -0.09   0.00     0.12  -0.22  -0.02     0.16  -0.12  -0.01
    10   1     0.27   0.01  -0.01     0.62   0.01  -0.03     0.31   0.00  -0.05
    11   8     0.01   0.01   0.01    -0.02   0.03   0.02     0.07  -0.04  -0.02
    12   1    -0.02  -0.04  -0.01    -0.21  -0.36  -0.10     0.44   0.73   0.20
    13   8    -0.01   0.00   0.00     0.02   0.00   0.01    -0.10   0.02   0.02
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.01   0.03  -0.04     0.00  -0.01   0.01     0.00   0.00   0.01
    17   6    -0.03   0.07   0.05     0.01  -0.02  -0.02     0.00  -0.01  -0.01
    18   6     0.02  -0.05  -0.01     0.00   0.02   0.00     0.00   0.01   0.00
    19   1    -0.03   0.12   0.03     0.02  -0.04  -0.01     0.01  -0.01  -0.01
    20   1    -0.17  -0.05   0.03     0.05   0.02  -0.01     0.02   0.01   0.00
    21   1     0.15   0.13   0.03    -0.05  -0.04  -0.01    -0.02  -0.02   0.00
    22   7    -0.04  -0.06  -0.03     0.02   0.02   0.01     0.01   0.01   0.01
    23   1    -0.11   0.43   0.15     0.03  -0.16  -0.05     0.01  -0.08  -0.02
    24   1     0.17   0.12   0.20    -0.09  -0.05  -0.09    -0.05  -0.02  -0.04
    25   1     0.63  -0.04   0.14    -0.27   0.01  -0.06    -0.13   0.00  -0.02
    26   8     0.02  -0.02   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    27   1     0.01  -0.02   0.00    -0.01   0.01   0.00    -0.02   0.01   0.00
    28   8    -0.03  -0.01   0.00     0.01   0.01   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1262.3379              1308.7499              1311.5486
 Red. masses --      1.8086                 1.4889                 1.4570
 Frc consts  --      1.6980                 1.5025                 1.4766
 IR Inten    --    165.7686                53.6449                25.7796
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.02  -0.01    -0.01  -0.03   0.02
     2   6     0.00   0.00   0.00     0.06   0.02   0.08    -0.07  -0.02  -0.10
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.05     0.03   0.00   0.06
     4   1     0.00   0.00   0.00     0.14   0.02  -0.06    -0.17  -0.03   0.08
     5   1     0.00   0.00   0.00     0.08  -0.02   0.08    -0.09   0.03  -0.11
     6   1     0.00   0.00   0.00    -0.10  -0.01   0.13     0.12   0.02  -0.17
     7   7     0.00   0.00   0.00     0.01   0.00  -0.03    -0.02   0.01   0.04
     8   1     0.00   0.00   0.00    -0.21  -0.15   0.06     0.31   0.20  -0.08
     9   1     0.00   0.00   0.00    -0.40  -0.05  -0.01     0.54   0.05   0.01
    10   1     0.01   0.00   0.00     0.13   0.03   0.12    -0.14  -0.04  -0.16
    11   8     0.00   0.00   0.00    -0.01  -0.03   0.00     0.01   0.03   0.01
    12   1    -0.01  -0.01   0.00     0.06   0.11   0.03    -0.06  -0.13  -0.03
    13   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00  -0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.05   0.05   0.04    -0.01   0.00   0.02    -0.01   0.00   0.02
    17   6     0.05   0.03  -0.03    -0.04   0.10  -0.07    -0.03   0.07  -0.05
    18   6    -0.01  -0.01   0.04     0.02  -0.05   0.05     0.01  -0.03   0.04
    19   1    -0.15  -0.09   0.01    -0.21  -0.02   0.04    -0.14  -0.01   0.03
    20   1     0.00   0.04  -0.04    -0.10   0.07  -0.10    -0.07   0.05  -0.08
    21   1     0.01  -0.01  -0.06     0.16   0.09  -0.12     0.11   0.06  -0.08
    22   7    -0.03  -0.01   0.00    -0.02  -0.04   0.03    -0.01  -0.02   0.03
    23   1     0.24  -0.14  -0.08     0.23  -0.03  -0.11     0.19  -0.09  -0.10
    24   1     0.17  -0.02   0.04     0.51  -0.13   0.09     0.34  -0.10   0.06
    25   1    -0.03   0.07  -0.05    -0.15   0.18  -0.12    -0.21   0.13  -0.11
    26   8     0.17  -0.04   0.03    -0.02  -0.01  -0.02    -0.02  -0.01  -0.01
    27   1    -0.83   0.29  -0.12     0.25  -0.10   0.02     0.19  -0.07   0.01
    28   8    -0.11  -0.01  -0.04     0.02   0.00   0.00     0.02   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1374.8346              1379.8568              1437.2427
 Red. masses --      1.5728                 1.4761                 1.5925
 Frc consts  --      1.7516                 1.6559                 1.9381
 IR Inten    --     48.6514                15.5009               190.8668
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.09  -0.03     0.00   0.00   0.00    -0.06  -0.13  -0.03
     2   6    -0.12   0.09   0.08     0.00   0.00   0.00    -0.07  -0.04   0.06
     3   6     0.04  -0.06   0.03     0.00   0.00   0.00     0.02  -0.01  -0.01
     4   1    -0.02   0.05   0.10     0.00   0.00   0.00    -0.07   0.00   0.02
     5   1     0.07   0.00  -0.21     0.00   0.00   0.00     0.00  -0.01  -0.01
     6   1     0.05   0.15  -0.15     0.00   0.00   0.00     0.00   0.00   0.05
     7   7     0.03  -0.02  -0.02     0.00   0.00   0.00     0.01   0.04  -0.06
     8   1     0.54  -0.54  -0.46     0.00   0.02   0.01     0.59   0.37   0.12
     9   1    -0.12   0.07   0.00     0.01   0.00   0.00    -0.45  -0.07  -0.04
    10   1    -0.05   0.02   0.09     0.00   0.00  -0.01     0.32   0.08   0.17
    11   8    -0.04  -0.05  -0.01     0.00   0.00   0.00     0.06   0.07   0.02
    12   1     0.03   0.10   0.03     0.00   0.00   0.00    -0.03  -0.12  -0.03
    13   8     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.01
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.04  -0.03  -0.07     0.01  -0.02  -0.01
    17   6     0.00   0.00   0.00    -0.11  -0.11  -0.04     0.03  -0.01  -0.01
    18   6     0.00   0.00   0.00     0.02   0.02   0.07    -0.01   0.00   0.00
    19   1     0.00   0.00   0.00    -0.06  -0.13   0.02     0.03  -0.02  -0.01
    20   1     0.00   0.00   0.00     0.14   0.14  -0.12     0.00  -0.01   0.01
    21   1     0.00   0.00  -0.01     0.07  -0.01  -0.19     0.00   0.00  -0.01
    22   7     0.00   0.00   0.00     0.02   0.02   0.01    -0.01   0.00   0.02
    23   1     0.01   0.03   0.01     0.58   0.65   0.17    -0.19   0.14   0.02
    24   1     0.00   0.00   0.00    -0.08  -0.04  -0.08     0.10  -0.03   0.02
    25   1     0.01   0.00   0.00    -0.08  -0.06   0.02    -0.04   0.05  -0.02
    26   8     0.00   0.00   0.00    -0.02   0.03   0.01     0.00   0.01   0.00
    27   1    -0.01   0.00   0.00    -0.16   0.07   0.00    -0.05   0.03   0.00
    28   8     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1442.2476              1475.0882              1484.2872
 Red. masses --      1.3573                 1.2512                 1.3911
 Frc consts  --      1.6634                 1.6041                 1.8057
 IR Inten    --     45.6584                 8.3820                84.3744
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.03  -0.01     0.00   0.00   0.00     0.05   0.08   0.04
     2   6    -0.02  -0.01   0.02     0.00   0.00   0.00    -0.01  -0.07  -0.02
     3   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.08   0.04   0.08
     4   1    -0.02   0.00   0.01     0.00   0.00   0.00     0.35  -0.32  -0.24
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.38   0.17  -0.32
     6   1     0.00   0.00   0.01     0.00   0.00   0.00     0.22  -0.28  -0.36
     7   7     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.01  -0.01
     8   1     0.14   0.08   0.03     0.00   0.00   0.00     0.16   0.25   0.12
     9   1    -0.12  -0.01  -0.01     0.00   0.00   0.00    -0.12  -0.03  -0.01
    10   1     0.08   0.02   0.05     0.00   0.00   0.00     0.11   0.02   0.05
    11   8     0.01   0.02   0.00     0.00   0.00   0.00    -0.03  -0.04  -0.01
    12   1    -0.01  -0.03  -0.01     0.00   0.00   0.00     0.04   0.09   0.04
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.04   0.07   0.04     0.01  -0.04  -0.01     0.00   0.00   0.00
    17   6    -0.10   0.03   0.06     0.00   0.03   0.01     0.00   0.00   0.00
    18   6     0.03   0.00   0.00    -0.12  -0.07   0.01     0.00   0.00   0.00
    19   1    -0.09   0.07   0.02     0.45   0.21   0.11     0.00   0.00   0.00
    20   1    -0.01   0.03  -0.04     0.54   0.02  -0.21     0.00   0.00   0.00
    21   1     0.00  -0.01   0.07     0.35   0.48  -0.06     0.00   0.00   0.00
    22   7     0.02   0.01  -0.06     0.00   0.00  -0.01     0.00   0.00   0.00
    23   1     0.62  -0.46  -0.07     0.06  -0.11  -0.03     0.00   0.00   0.00
    24   1    -0.33   0.11  -0.07    -0.04   0.01  -0.01     0.00   0.00   0.00
    25   1     0.28  -0.19   0.12     0.02  -0.03   0.01     0.01   0.00   0.00
    26   8     0.01  -0.04  -0.02    -0.01   0.01   0.00     0.00   0.00   0.00
    27   1     0.20  -0.09   0.01    -0.06   0.03  -0.01     0.00   0.00   0.00
    28   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1503.3049              1528.6203              1544.6911
 Red. masses --      1.8157                 1.6657                 1.0437
 Frc consts  --      2.4176                 2.2932                 1.4673
 IR Inten    --    131.7840                59.8799                14.4422
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09  -0.16  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04   0.09   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.09  -0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.61   0.13   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     5   1     0.22   0.03  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.12   0.17  -0.52     0.00   0.00   0.01     0.00   0.00   0.00
     7   7     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.22  -0.28  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.08   0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.12  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.06   0.07   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.01  -0.08  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    13   8    -0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00    -0.09   0.17   0.05     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.02  -0.06  -0.02    -0.02   0.01  -0.02
    18   6     0.00   0.00   0.00    -0.04   0.03   0.04    -0.01   0.03  -0.04
    19   1     0.00  -0.01   0.00     0.49  -0.43  -0.08    -0.27  -0.43  -0.16
    20   1     0.00   0.00   0.00    -0.11  -0.05   0.14     0.30  -0.38   0.50
    21   1     0.00   0.00  -0.01     0.14   0.06  -0.57     0.17   0.34   0.29
    22   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    23   1    -0.01   0.01   0.00    -0.10   0.15   0.04     0.06   0.03  -0.02
    24   1     0.00   0.00   0.00     0.01  -0.04  -0.03     0.01   0.00   0.00
    25   1    -0.01   0.00   0.00    -0.03  -0.03   0.02    -0.02   0.01  -0.01
    26   8     0.00   0.00   0.00     0.04  -0.07  -0.02     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.27  -0.14   0.01     0.01  -0.01   0.00
    28   8     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1550.0467              1558.9982              1565.8098
 Red. masses --      1.1617                 1.0745                 1.5922
 Frc consts  --      1.6445                 1.5387                 2.3000
 IR Inten    --     81.1817                27.0152               121.9151
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.06   0.02     0.02   0.03   0.01     0.00   0.00   0.00
     2   6    -0.03  -0.06  -0.02     0.01  -0.05   0.00     0.00   0.00   0.00
     3   6    -0.02  -0.02  -0.03     0.02  -0.02   0.03     0.00   0.00   0.00
     4   1     0.23   0.56   0.29     0.36  -0.11  -0.11     0.00   0.00   0.00
     5   1     0.00  -0.16   0.55    -0.57   0.00  -0.25     0.00   0.00   0.00
     6   1     0.12   0.09  -0.37    -0.17   0.63  -0.04     0.00   0.00   0.00
     7   7     0.00   0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     8   1     0.10   0.16   0.06     0.00   0.11   0.09     0.00   0.00   0.00
     9   1    -0.04  -0.03  -0.01    -0.03  -0.03  -0.01     0.01  -0.01   0.00
    10   1     0.08   0.01   0.00     0.07   0.01   0.01     0.00   0.00  -0.01
    11   8    -0.02  -0.02  -0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    12   1     0.01   0.04   0.00    -0.02  -0.01  -0.01     0.00   0.00   0.00
    13   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.15   0.04
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.10  -0.05
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.02
    19   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.32   0.42   0.10
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.40   0.10  -0.24
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.04   0.51
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.02
    23   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.28   0.05
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.05  -0.02
    25   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.02  -0.02
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.05  -0.02
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.20  -0.10   0.01
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.02   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1710.8234              1712.7909              1788.5250
 Red. masses --      1.0992                 1.0981                 9.0397
 Frc consts  --      1.8956                 1.8980                17.0370
 IR Inten    --    124.2736                84.3537              1223.7878
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00   0.00     0.02   0.00   0.00     0.20  -0.08  -0.04
     2   6     0.01  -0.01  -0.01     0.01  -0.01  -0.01    -0.01   0.02   0.01
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.01   0.00   0.00    -0.02   0.01   0.01     0.01  -0.01   0.00
     5   1    -0.01   0.00   0.01    -0.01   0.00   0.02     0.00   0.01  -0.01
     6   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.01   0.00
     7   7    -0.02  -0.02  -0.02    -0.03  -0.04  -0.03     0.01   0.00   0.00
     8   1    -0.01   0.00   0.00    -0.03   0.00   0.00     0.00  -0.01   0.00
     9   1     0.09   0.30   0.01     0.22   0.60   0.03    -0.03  -0.07   0.00
    10   1     0.11   0.05   0.30     0.20   0.09   0.58    -0.04  -0.02  -0.08
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.01
    12   1     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.08  -0.15  -0.04
    13   8    -0.01   0.00   0.00    -0.01   0.01   0.00    -0.11   0.05   0.02
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.03   0.00  -0.01     0.02   0.00   0.01     0.58   0.17   0.27
    17   6    -0.01  -0.02   0.00     0.01   0.01   0.00    -0.04  -0.07  -0.04
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   1     0.03   0.00   0.00    -0.01   0.00   0.00     0.03   0.03   0.01
    20   1     0.01   0.01  -0.01     0.00  -0.01   0.01     0.04   0.01  -0.04
    21   1     0.00   0.00  -0.02     0.00   0.00   0.01    -0.01   0.00   0.00
    22   7     0.03  -0.06   0.00    -0.01   0.03   0.00     0.01  -0.01   0.01
    23   1     0.03   0.00   0.00    -0.02   0.00   0.00    -0.02  -0.01  -0.01
    24   1    -0.27   0.44   0.38     0.14  -0.22  -0.19    -0.11   0.17   0.14
    25   1    -0.05   0.51  -0.34     0.00  -0.26   0.17    -0.10   0.23  -0.15
    26   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.01  -0.02
    27   1    -0.01   0.00   0.00     0.01   0.00   0.00     0.35  -0.14   0.04
    28   8     0.02   0.00   0.01    -0.01   0.00   0.00    -0.34  -0.10  -0.16
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1816.2853              3145.8840              3150.4015
 Red. masses --      8.8745                 1.0374                 1.0376
 Frc consts  --     17.2489                 6.0489                 6.0678
 IR Inten    --    302.7421                10.5118                11.0123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.61  -0.22  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04   0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.04   0.00   0.03     0.00   0.00   0.00
     4   1     0.02  -0.01  -0.01    -0.11   0.33  -0.52     0.00   0.00   0.00
     5   1     0.00   0.02  -0.03     0.03  -0.45  -0.10     0.00   0.00   0.00
     6   1    -0.01   0.02   0.01     0.54   0.17   0.25     0.00   0.00   0.00
     7   7     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00  -0.01  -0.01     0.01  -0.02   0.04     0.00   0.00   0.00
     9   1    -0.07  -0.16  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.14  -0.04  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    11   8    -0.05   0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.23  -0.41  -0.11     0.01   0.00   0.00     0.00   0.00   0.00
    13   8    -0.35   0.13   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.19  -0.05  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.03  -0.02
    19   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.19   0.67
    20   1    -0.01   0.00   0.01     0.00   0.00   0.00    -0.05  -0.44  -0.32
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.34   0.29  -0.09
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.03  -0.10
    24   1     0.04  -0.03  -0.03     0.00   0.00   0.00     0.00  -0.01   0.00
    25   1     0.04  -0.05   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.03   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.11   0.04  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.11   0.03   0.05     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3168.2500              3169.6211              3222.1486
 Red. masses --      1.0847                 1.0843                 1.1039
 Frc consts  --      6.4150                 6.4181                 6.7525
 IR Inten    --      5.2183                 7.0923                17.4373
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.04  -0.07     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.01   0.00   0.01     0.00   0.00   0.00    -0.06  -0.01  -0.07
     4   1    -0.01   0.03  -0.05     0.00   0.00   0.00     0.09  -0.31   0.48
     5   1     0.00   0.06   0.02     0.00   0.00   0.00    -0.03   0.26   0.05
     6   1    -0.09  -0.03  -0.04     0.00   0.00   0.00     0.67   0.21   0.30
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.23  -0.48   0.83     0.00   0.01  -0.01     0.02  -0.05   0.09
     9   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.02  -0.08     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    20   1     0.00   0.00   0.00    -0.01  -0.10  -0.07     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.07   0.06  -0.02     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.01     0.00  -0.26   0.95     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3231.2940              3239.5599              3250.3596
 Red. masses --      1.1042                 1.1038                 1.1038
 Frc consts  --      6.7928                 6.8254                 6.8705
 IR Inten    --     14.1362                 7.0942                 8.7406
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.09   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.08   0.26  -0.43     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.06   0.82   0.20     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.09   0.01   0.05     0.00   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.01   0.03  -0.06     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.02  -0.02  -0.09     0.00   0.00   0.00    -0.05   0.08  -0.01
    19   1    -0.03  -0.19   0.65     0.00   0.00   0.00    -0.01  -0.04   0.20
    20   1     0.06   0.57   0.39     0.00   0.00   0.00    -0.05  -0.37  -0.27
    21   1     0.16  -0.13   0.03     0.00   0.00   0.00     0.66  -0.53   0.17
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00  -0.03   0.11     0.00   0.00   0.00     0.00  -0.01   0.03
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3608.2991              3609.8254              3689.8403
 Red. masses --      1.0549                 1.0556                 1.0917
 Frc consts  --      8.0921                 8.1044                 8.7575
 IR Inten    --     25.4147                65.4954                74.5505
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   7    -0.01  -0.03  -0.04     0.00   0.02   0.03     0.00  -0.06   0.05
     8   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
     9   1     0.04  -0.08   0.72    -0.03   0.05  -0.43    -0.02   0.04  -0.51
    10   1     0.02   0.44  -0.11    -0.01  -0.26   0.07     0.03   0.83  -0.18
    11   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.03  -0.01     0.00   0.05  -0.01     0.00   0.00  -0.01
    23   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    24   1    -0.09  -0.30   0.31    -0.15  -0.51   0.53    -0.01  -0.03   0.03
    25   1     0.06  -0.12  -0.22     0.10  -0.19  -0.36    -0.01   0.03   0.06
    26   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3693.6659              3880.7137              3942.5815
 Red. masses --      1.0907                 1.0656                 1.0667
 Frc consts  --      8.7671                 9.4552                 9.7690
 IR Inten    --     86.4101               262.3957               252.2341
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     7   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.02   0.01
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.90  -0.38  -0.19
    13   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.02  -0.01  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    23   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.10  -0.33   0.32     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.18   0.43   0.74     0.00   0.00   0.00     0.00   0.00   0.00
    26   8     0.00   0.00   0.00     0.01   0.05   0.03     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.21  -0.84  -0.49     0.00   0.00   0.00
    28   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  7 and mass  14.00307
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  8 and mass  15.99491
 Atom    14 has atomic number 29 and mass  62.92960
 Atom    15 has atomic number 17 and mass  34.96885
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  1 and mass   1.00783
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  8 and mass  15.99491
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  8 and mass  15.99491
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2003.202416073.556316275.91278
           X            0.99998   0.00203  -0.00602
           Y           -0.00038   0.96458   0.26378
           Z            0.00634  -0.26377   0.96456
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.04324     0.01426     0.01380
 Rotational constants (GHZ):           0.90093     0.29715     0.28757
 Zero-point vibrational energy     611686.6 (Joules/Mol)
                                  146.19660 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     51.09    63.52    75.85    88.24   114.65
          (Kelvin)            145.73   155.99   204.77   254.66   269.41
                              287.12   303.36   347.90   359.87   415.49
                              424.29   439.84   451.95   550.01   556.31
                              718.60   749.38   776.29   785.99   831.05
                              882.56   902.79   926.06   962.49   985.03
                             1123.23  1139.96  1226.81  1244.42  1407.36
                             1413.57  1546.54  1551.19  1589.87  1614.63
                             1696.29  1712.80  1771.79  1784.31  1796.47
                             1816.22  1883.00  1887.02  1978.08  1985.30
                             2067.87  2075.07  2122.32  2135.56  2162.92
                             2199.34  2222.46  2230.17  2243.05  2252.85
                             2461.49  2464.32  2573.29  2613.23  4526.22
                             4532.72  4558.40  4560.37  4635.95  4649.11
                             4661.00  4676.54  5191.53  5193.73  5308.85
                             5314.35  5583.47  5672.49
 
 Zero-point correction=                           0.232979 (Hartree/Particle)
 Thermal correction to Energy=                    0.249974
 Thermal correction to Enthalpy=                  0.250918
 Thermal correction to Gibbs Free Energy=         0.186139
 Sum of electronic and zero-point Energies=          -2747.356713
 Sum of electronic and thermal Energies=             -2747.339718
 Sum of electronic and thermal Enthalpies=           -2747.338774
 Sum of electronic and thermal Free Energies=        -2747.403553
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  156.861             59.685            136.339
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.701
 Vibrational            155.083             53.724             59.516
 Vibration     1          0.594              1.982              5.495
 Vibration     2          0.595              1.980              5.064
 Vibration     3          0.596              1.977              4.713
 Vibration     4          0.597              1.973              4.414
 Vibration     5          0.600              1.963              3.899
 Vibration     6          0.604              1.948              3.429
 Vibration     7          0.606              1.942              3.297
 Vibration     8          0.616              1.911              2.772
 Vibration     9          0.628              1.871              2.360
 Vibration    10          0.632              1.857              2.255
 Vibration    11          0.638              1.841              2.137
 Vibration    12          0.643              1.824              2.036
 Vibration    13          0.658              1.776              1.790
 Vibration    14          0.663              1.763              1.730
 Vibration    15          0.685              1.695              1.481
 Vibration    16          0.689              1.683              1.446
 Vibration    17          0.696              1.663              1.385
 Vibration    18          0.702              1.647              1.341
 Vibration    19          0.752              1.508              1.030
 Vibration    20          0.755              1.499              1.013
 Vibration    21          0.855              1.251              0.659
 Vibration    22          0.876              1.204              0.608
 Vibration    23          0.895              1.163              0.566
 Vibration    24          0.901              1.148              0.552
 Vibration    25          0.934              1.080              0.490
 Vibration    26          0.973              1.003              0.427
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.241199D-85        -85.617625       -197.141867
 Total V=0       0.350834D+22         21.545102         49.609431
 Vib (Bot)       0.213930-100       -100.669728       -231.800615
 Vib (Bot)    1  0.582813D+01          0.765529          1.762696
 Vib (Bot)    2  0.468480D+01          0.670691          1.544323
 Vib (Bot)    3  0.392024D+01          0.593313          1.366153
 Vib (Bot)    4  0.336638D+01          0.527163          1.213839
 Vib (Bot)    5  0.258446D+01          0.412369          0.949515
 Vib (Bot)    6  0.202570D+01          0.306576          0.705916
 Vib (Bot)    7  0.188977D+01          0.276408          0.636453
 Vib (Bot)    8  0.142777D+01          0.154660          0.356117
 Vib (Bot)    9  0.113595D+01          0.055360          0.127470
 Vib (Bot)   10  0.106990D+01          0.029342          0.067563
 Vib (Bot)   11  0.999359D+00         -0.000279         -0.000642
 Vib (Bot)   12  0.941670D+00         -0.026101         -0.060100
 Vib (Bot)   13  0.810250D+00         -0.091381         -0.210413
 Vib (Bot)   14  0.780267D+00         -0.107757         -0.248119
 Vib (Bot)   15  0.662652D+00         -0.178714         -0.411505
 Vib (Bot)   16  0.646730D+00         -0.189277         -0.435827
 Vib (Bot)   17  0.620089D+00         -0.207546         -0.477892
 Vib (Bot)   18  0.600527D+00         -0.221467         -0.509947
 Vib (Bot)   19  0.472221D+00         -0.325855         -0.750309
 Vib (Bot)   20  0.465428D+00         -0.332148         -0.764798
 Vib (Bot)   21  0.329223D+00         -0.482509         -1.111019
 Vib (Bot)   22  0.309665D+00         -0.509107         -1.172263
 Vib (Bot)   23  0.293770D+00         -0.531993         -1.224959
 Vib (Bot)   24  0.288293D+00         -0.540166         -1.243779
 Vib (Bot)   25  0.264448D+00         -0.577660         -1.330112
 Vib (Bot)   26  0.240062D+00         -0.619677         -1.426858
 Vib (V=0)       0.311171D+07          6.492999         14.950683
 Vib (V=0)    1  0.634954D+01          0.802742          1.848382
 Vib (V=0)    2  0.521141D+01          0.716955          1.650850
 Vib (V=0)    3  0.445200D+01          0.648555          1.493353
 Vib (V=0)    4  0.390331D+01          0.591433          1.361825
 Vib (V=0)    5  0.313238D+01          0.495874          1.141793
 Vib (V=0)    6  0.258650D+01          0.412712          0.950304
 Vib (V=0)    7  0.245479D+01          0.390015          0.898042
 Vib (V=0)    8  0.201279D+01          0.303799          0.699523
 Vib (V=0)    9  0.174112D+01          0.240829          0.554530
 Vib (V=0)   10  0.168097D+01          0.225559          0.519369
 Vib (V=0)   11  0.161746D+01          0.208834          0.480857
 Vib (V=0)   12  0.156618D+01          0.194842          0.448640
 Vib (V=0)   13  0.145211D+01          0.161998          0.373014
 Vib (V=0)   14  0.142672D+01          0.154340          0.355381
 Vib (V=0)   15  0.133013D+01          0.123893          0.285273
 Vib (V=0)   16  0.131747D+01          0.119741          0.275714
 Vib (V=0)   17  0.129656D+01          0.112793          0.259716
 Vib (V=0)   18  0.128143D+01          0.107695          0.247977
 Vib (V=0)   19  0.118774D+01          0.074723          0.172056
 Vib (V=0)   20  0.118310D+01          0.073021          0.168136
 Vib (V=0)   21  0.109866D+01          0.040861          0.094087
 Vib (V=0)   22  0.108813D+01          0.036679          0.084457
 Vib (V=0)   23  0.107991D+01          0.033389          0.076882
 Vib (V=0)   24  0.107716D+01          0.032280          0.074327
 Vib (V=0)   25  0.106563D+01          0.027605          0.063562
 Vib (V=0)   26  0.105464D+01          0.023106          0.053203
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.312801D+07          6.495269         14.955909
 
                                                      Alanine_SS_Cis_Neu_CuCl_2
                                                             IR Spectrum
 
     3 3     3333       33333333                                    1111111111111111111111111111                                     
     9 8     6666       22221111                                    87775555554444333322221111009988776666655554333322222211111      
     4 8     9910       54327654                                    1811655420874387106443972077876598864217442988109854108740086543 
     3 1     4008       00120806                                    6931690593452705292901092585285321594738601972465902107728101346 
 
     X X     XXXX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     X X                                                            XX XX    X   X    XXX  X X        X   XX                         
     X X                                                            XX           X    XX   X X        X    X                         
     X X                                                            XX                     X          X                              
                                                                    XX                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000600   -0.000010359    0.000000256
      2        6          -0.000000837   -0.000006751    0.000001401
      3        6           0.000001429   -0.000009963    0.000002252
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 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000017104 RMS     0.000006090
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Jul  8 03:12:07 2021, MaxMem=  4294967296 cpu:         8.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-tvd/g09/l9999.exe)
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 A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING
 BENEATH HIM.      - BISMARCK
 Job cpu time:      11 days 18 hours 25 minutes 39.8 seconds.
 File lengths (MBytes):  RWF=   1277 Int=      0 D2E=      0 Chk=     29 Scr=      2
 Normal termination of Gaussian 09 at Thu Jul  8 03:12:07 2021.
